Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_binary_cross_entropy/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_binary_cross_entropy/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=0),
 'dropout': 0.0,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': True,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/train_binary_cross_entropy.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 900,
 'ffn_num_layers': 1,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 900,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'binary_cross_entropy',
 'metrics': ['binary_cross_entropy'],
 'minimize_score': True,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_no_mpnn_from_binary_cross_entropy',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/test_binary_cross_entropy.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/val_binary_cross_entropy.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.186680
Epoch 1
Validation binary_cross_entropy = 2.114073
Epoch 2
Validation binary_cross_entropy = 2.017340
Epoch 3
Validation binary_cross_entropy = 1.899583
Epoch 4
Loss = 1.2773e+00, PNorm = 1.5122, GNorm = 5.6374, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.768359
Epoch 5
Validation binary_cross_entropy = 1.621038
Epoch 6
Validation binary_cross_entropy = 1.465008
Epoch 7
Validation binary_cross_entropy = 1.304122
Epoch 8
Validation binary_cross_entropy = 1.142406
Epoch 9
Loss = 9.8498e-01, PNorm = 1.5061, GNorm = 3.6480, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.000203
Epoch 10
Validation binary_cross_entropy = 0.883547
Epoch 11
Validation binary_cross_entropy = 0.790812
Epoch 12
Validation binary_cross_entropy = 0.715776
Epoch 13
Validation binary_cross_entropy = 0.659360
Epoch 14
Loss = 7.6236e-01, PNorm = 1.5041, GNorm = 2.0150, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.619500
Epoch 15
Validation binary_cross_entropy = 0.592129
Epoch 16
Validation binary_cross_entropy = 0.573490
Epoch 17
Validation binary_cross_entropy = 0.560607
Epoch 18
Validation binary_cross_entropy = 0.554177
Epoch 19
Loss = 6.6181e-01, PNorm = 1.5034, GNorm = 1.9760, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.551951
Epoch 20
Validation binary_cross_entropy = 0.553986
Epoch 21
Validation binary_cross_entropy = 0.555970
Epoch 22
Validation binary_cross_entropy = 0.556685
Epoch 23
Validation binary_cross_entropy = 0.556365
Epoch 24
Loss = 6.5196e-01, PNorm = 1.5034, GNorm = 1.6067, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.555726
Epoch 25
Validation binary_cross_entropy = 0.555053
Epoch 26
Validation binary_cross_entropy = 0.553282
Epoch 27
Validation binary_cross_entropy = 0.549059
Epoch 28
Validation binary_cross_entropy = 0.541396
Epoch 29
Loss = 5.4442e-01, PNorm = 1.5048, GNorm = 1.1630, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.534505
Epoch 30
Validation binary_cross_entropy = 0.525920
Epoch 31
Validation binary_cross_entropy = 0.520196
Epoch 32
Validation binary_cross_entropy = 0.515319
Epoch 33
Validation binary_cross_entropy = 0.511071
Epoch 34
Loss = 5.5307e-01, PNorm = 1.5071, GNorm = 1.6344, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.505093
Epoch 35
Validation binary_cross_entropy = 0.502576
Epoch 36
Validation binary_cross_entropy = 0.498840
Epoch 37
Validation binary_cross_entropy = 0.497995
Epoch 38
Validation binary_cross_entropy = 0.493901
Epoch 39
Loss = 5.6933e-01, PNorm = 1.5096, GNorm = 0.8979, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.489138
Epoch 40
Validation binary_cross_entropy = 0.484896
Epoch 41
Validation binary_cross_entropy = 0.480388
Epoch 42
Validation binary_cross_entropy = 0.476115
Epoch 43
Validation binary_cross_entropy = 0.470902
Epoch 44
Loss = 5.2294e-01, PNorm = 1.5118, GNorm = 1.0762, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.467514
Epoch 45
Validation binary_cross_entropy = 0.465830
Epoch 46
Validation binary_cross_entropy = 0.464170
Epoch 47
Validation binary_cross_entropy = 0.461253
Epoch 48
Validation binary_cross_entropy = 0.459946
Epoch 49
Loss = 5.2105e-01, PNorm = 1.5150, GNorm = 0.9424, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.459046
Epoch 50
Validation binary_cross_entropy = 0.458951
Epoch 51
Validation binary_cross_entropy = 0.457389
Epoch 52
Validation binary_cross_entropy = 0.454134
Epoch 53
Validation binary_cross_entropy = 0.451860
Epoch 54
Loss = 5.5454e-01, PNorm = 1.5189, GNorm = 0.7191, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.449803
Epoch 55
Validation binary_cross_entropy = 0.451061
Epoch 56
Validation binary_cross_entropy = 0.448981
Epoch 57
Validation binary_cross_entropy = 0.447228
Epoch 58
Validation binary_cross_entropy = 0.445658
Epoch 59
Loss = 5.1278e-01, PNorm = 1.5232, GNorm = 0.6087, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.443745
Epoch 60
Validation binary_cross_entropy = 0.444357
Epoch 61
Validation binary_cross_entropy = 0.442920
Epoch 62
Validation binary_cross_entropy = 0.440514
Epoch 63
Validation binary_cross_entropy = 0.439912
Epoch 64
Loss = 4.3305e-01, PNorm = 1.5283, GNorm = 1.5246, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.440913
Epoch 65
Validation binary_cross_entropy = 0.443450
Epoch 66
Validation binary_cross_entropy = 0.447249
Epoch 67
Validation binary_cross_entropy = 0.452793
Epoch 68
Validation binary_cross_entropy = 0.453940
Epoch 69
Loss = 4.6722e-01, PNorm = 1.5344, GNorm = 0.5227, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.455082
Epoch 70
Validation binary_cross_entropy = 0.450543
Epoch 71
Validation binary_cross_entropy = 0.446321
Epoch 72
Validation binary_cross_entropy = 0.441997
Epoch 73
Validation binary_cross_entropy = 0.436323
Epoch 74
Loss = 4.8302e-01, PNorm = 1.5409, GNorm = 1.0047, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.431118
Epoch 75
Validation binary_cross_entropy = 0.426694
Epoch 76
Validation binary_cross_entropy = 0.421567
Epoch 77
Validation binary_cross_entropy = 0.417653
Epoch 78
Validation binary_cross_entropy = 0.413613
Epoch 79
Loss = 4.5153e-01, PNorm = 1.5493, GNorm = 1.1863, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.411590
Epoch 80
Validation binary_cross_entropy = 0.412732
Epoch 81
Validation binary_cross_entropy = 0.416419
Epoch 82
Validation binary_cross_entropy = 0.420748
Epoch 83
Validation binary_cross_entropy = 0.425965
Epoch 84
Loss = 4.6553e-01, PNorm = 1.5577, GNorm = 0.9662, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.429252
Epoch 85
Validation binary_cross_entropy = 0.432342
Epoch 86
Validation binary_cross_entropy = 0.434603
Epoch 87
Validation binary_cross_entropy = 0.437090
Epoch 88
Validation binary_cross_entropy = 0.434176
Epoch 89
Loss = 4.8166e-01, PNorm = 1.5666, GNorm = 0.8886, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.430597
Epoch 90
Validation binary_cross_entropy = 0.421838
Epoch 91
Validation binary_cross_entropy = 0.414859
Epoch 92
Validation binary_cross_entropy = 0.406911
Epoch 93
Validation binary_cross_entropy = 0.400767
Epoch 94
Loss = 4.7313e-01, PNorm = 1.5749, GNorm = 0.7478, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.396201
Epoch 95
Validation binary_cross_entropy = 0.392173
Epoch 96
Validation binary_cross_entropy = 0.391198
Epoch 97
Validation binary_cross_entropy = 0.389879
Epoch 98
Validation binary_cross_entropy = 0.388837
Epoch 99
Loss = 4.3490e-01, PNorm = 1.5831, GNorm = 0.7305, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.389123
Epoch 100
Validation binary_cross_entropy = 0.391216
Epoch 101
Validation binary_cross_entropy = 0.395222
Epoch 102
Validation binary_cross_entropy = 0.396478
Epoch 103
Validation binary_cross_entropy = 0.398500
Epoch 104
Loss = 4.7286e-01, PNorm = 1.5917, GNorm = 0.9986, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.400376
Epoch 105
Validation binary_cross_entropy = 0.400836
Epoch 106
Validation binary_cross_entropy = 0.400853
Epoch 107
Validation binary_cross_entropy = 0.402221
Epoch 108
Validation binary_cross_entropy = 0.405168
Epoch 109
Loss = 4.1922e-01, PNorm = 1.6008, GNorm = 0.8833, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.406721
Epoch 110
Validation binary_cross_entropy = 0.405345
Epoch 111
Validation binary_cross_entropy = 0.404460
Epoch 112
Validation binary_cross_entropy = 0.400152
Epoch 113
Validation binary_cross_entropy = 0.398140
Epoch 114
Loss = 4.7849e-01, PNorm = 1.6103, GNorm = 0.8030, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.392277
Epoch 115
Validation binary_cross_entropy = 0.385662
Epoch 116
Validation binary_cross_entropy = 0.380367
Epoch 117
Validation binary_cross_entropy = 0.377736
Epoch 118
Validation binary_cross_entropy = 0.377510
Epoch 119
Loss = 3.9657e-01, PNorm = 1.6201, GNorm = 0.7594, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.380713
Epoch 120
Validation binary_cross_entropy = 0.381955
Epoch 121
Validation binary_cross_entropy = 0.381545
Epoch 122
Validation binary_cross_entropy = 0.382851
Epoch 123
Validation binary_cross_entropy = 0.384996
Epoch 124
Loss = 4.0800e-01, PNorm = 1.6299, GNorm = 1.0415, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.386555
Epoch 125
Validation binary_cross_entropy = 0.388395
Epoch 126
Validation binary_cross_entropy = 0.388196
Epoch 127
Validation binary_cross_entropy = 0.386310
Epoch 128
Validation binary_cross_entropy = 0.386828
Epoch 129
Loss = 4.1576e-01, PNorm = 1.6397, GNorm = 1.1999, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.385461
Epoch 130
Validation binary_cross_entropy = 0.383318
Epoch 131
Validation binary_cross_entropy = 0.382888
Epoch 132
Validation binary_cross_entropy = 0.383878
Epoch 133
Validation binary_cross_entropy = 0.384387
Epoch 134
Loss = 3.7810e-01, PNorm = 1.6503, GNorm = 0.6956, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.385408
Epoch 135
Validation binary_cross_entropy = 0.386562
Epoch 136
Validation binary_cross_entropy = 0.387253
Epoch 137
Validation binary_cross_entropy = 0.386003
Epoch 138
Validation binary_cross_entropy = 0.383749
Epoch 139
Loss = 3.7612e-01, PNorm = 1.6621, GNorm = 0.7447, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.381649
Epoch 140
Validation binary_cross_entropy = 0.378762
Epoch 141
Validation binary_cross_entropy = 0.377952
Epoch 142
Validation binary_cross_entropy = 0.378352
Epoch 143
Validation binary_cross_entropy = 0.378291
Epoch 144
Loss = 3.7907e-01, PNorm = 1.6726, GNorm = 0.8297, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.378493
Epoch 145
Validation binary_cross_entropy = 0.379346
Epoch 146
Validation binary_cross_entropy = 0.383180
Epoch 147
Validation binary_cross_entropy = 0.386674
Epoch 148
Validation binary_cross_entropy = 0.389829
Epoch 149
Loss = 3.4652e-01, PNorm = 1.6829, GNorm = 0.7658, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.394839
Epoch 150
Validation binary_cross_entropy = 0.397353
Epoch 151
Validation binary_cross_entropy = 0.396522
Epoch 152
Validation binary_cross_entropy = 0.394431
Epoch 153
Validation binary_cross_entropy = 0.390979
Epoch 154
Loss = 4.0954e-01, PNorm = 1.6942, GNorm = 0.6374, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.387723
Epoch 155
Validation binary_cross_entropy = 0.383685
Epoch 156
Validation binary_cross_entropy = 0.381334
Epoch 157
Validation binary_cross_entropy = 0.378392
Epoch 158
Validation binary_cross_entropy = 0.374710
Epoch 159
Loss = 3.6930e-01, PNorm = 1.7063, GNorm = 1.5410, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.370996
Epoch 160
Validation binary_cross_entropy = 0.371497
Epoch 161
Validation binary_cross_entropy = 0.371291
Epoch 162
Validation binary_cross_entropy = 0.372628
Epoch 163
Validation binary_cross_entropy = 0.373658
Epoch 164
Loss = 4.2101e-01, PNorm = 1.7178, GNorm = 0.8166, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.376159
Epoch 165
Validation binary_cross_entropy = 0.380448
Epoch 166
Validation binary_cross_entropy = 0.384541
Epoch 167
Validation binary_cross_entropy = 0.386740
Epoch 168
Validation binary_cross_entropy = 0.388480
Epoch 169
Loss = 3.4268e-01, PNorm = 1.7289, GNorm = 0.9855, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.388518
Epoch 170
Validation binary_cross_entropy = 0.388616
Epoch 171
Validation binary_cross_entropy = 0.384916
Epoch 172
Validation binary_cross_entropy = 0.379754
Epoch 173
Validation binary_cross_entropy = 0.375463
Epoch 174
Loss = 3.9890e-01, PNorm = 1.7400, GNorm = 0.5584, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.371040
Epoch 175
Validation binary_cross_entropy = 0.368205
Epoch 176
Validation binary_cross_entropy = 0.364402
Epoch 177
Validation binary_cross_entropy = 0.364538
Epoch 178
Validation binary_cross_entropy = 0.365726
Epoch 179
Loss = 4.0922e-01, PNorm = 1.7501, GNorm = 0.8616, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.364276
Epoch 180
Validation binary_cross_entropy = 0.364238
Epoch 181
Validation binary_cross_entropy = 0.366155
Epoch 182
Validation binary_cross_entropy = 0.367330
Epoch 183
Validation binary_cross_entropy = 0.370779
Epoch 184
Loss = 3.7132e-01, PNorm = 1.7603, GNorm = 0.7866, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.374958
Epoch 185
Validation binary_cross_entropy = 0.378802
Epoch 186
Validation binary_cross_entropy = 0.380289
Epoch 187
Validation binary_cross_entropy = 0.380639
Epoch 188
Validation binary_cross_entropy = 0.381083
Epoch 189
Loss = 3.7660e-01, PNorm = 1.7710, GNorm = 0.8166, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.382114
Epoch 190
Validation binary_cross_entropy = 0.378657
Epoch 191
Validation binary_cross_entropy = 0.373109
Epoch 192
Validation binary_cross_entropy = 0.366209
Epoch 193
Validation binary_cross_entropy = 0.361343
Epoch 194
Loss = 4.0489e-01, PNorm = 1.7821, GNorm = 0.9670, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.356563
Epoch 195
Validation binary_cross_entropy = 0.352122
Epoch 196
Validation binary_cross_entropy = 0.350683
Epoch 197
Validation binary_cross_entropy = 0.350491
Epoch 198
Validation binary_cross_entropy = 0.351091
Epoch 199
Loss = 4.0099e-01, PNorm = 1.7929, GNorm = 0.7257, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.351907
Epoch 200
Validation binary_cross_entropy = 0.353357
Epoch 201
Validation binary_cross_entropy = 0.355779
Epoch 202
Validation binary_cross_entropy = 0.359854
Epoch 203
Validation binary_cross_entropy = 0.362527
Epoch 204
Loss = 3.1454e-01, PNorm = 1.8028, GNorm = 1.0921, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.365620
Epoch 205
Validation binary_cross_entropy = 0.370149
Epoch 206
Validation binary_cross_entropy = 0.374027
Epoch 207
Validation binary_cross_entropy = 0.375233
Epoch 208
Validation binary_cross_entropy = 0.373892
Epoch 209
Loss = 3.3308e-01, PNorm = 1.8138, GNorm = 0.8193, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.372672
Epoch 210
Validation binary_cross_entropy = 0.371661
Epoch 211
Validation binary_cross_entropy = 0.368492
Epoch 212
Validation binary_cross_entropy = 0.363985
Epoch 213
Validation binary_cross_entropy = 0.361411
Epoch 214
Loss = 3.6069e-01, PNorm = 1.8256, GNorm = 0.7712, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.359251
Epoch 215
Validation binary_cross_entropy = 0.359840
Epoch 216
Validation binary_cross_entropy = 0.363292
Epoch 217
Validation binary_cross_entropy = 0.366253
Epoch 218
Validation binary_cross_entropy = 0.367765
Epoch 219
Loss = 3.4030e-01, PNorm = 1.8373, GNorm = 0.8594, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.370278
Epoch 220
Validation binary_cross_entropy = 0.369178
Epoch 221
Validation binary_cross_entropy = 0.368217
Epoch 222
Validation binary_cross_entropy = 0.365194
Epoch 223
Validation binary_cross_entropy = 0.363555
Epoch 224
Loss = 3.6289e-01, PNorm = 1.8485, GNorm = 0.5947, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.364028
Epoch 225
Validation binary_cross_entropy = 0.361512
Epoch 226
Validation binary_cross_entropy = 0.361704
Epoch 227
Validation binary_cross_entropy = 0.360444
Epoch 228
Validation binary_cross_entropy = 0.358782
Epoch 229
Loss = 4.0099e-01, PNorm = 1.8584, GNorm = 0.8258, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.356555
Epoch 230
Validation binary_cross_entropy = 0.353967
Epoch 231
Validation binary_cross_entropy = 0.350539
Epoch 232
Validation binary_cross_entropy = 0.348080
Epoch 233
Validation binary_cross_entropy = 0.347126
Epoch 234
Loss = 3.1851e-01, PNorm = 1.8693, GNorm = 1.5892, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.348786
Epoch 235
Validation binary_cross_entropy = 0.351469
Epoch 236
Validation binary_cross_entropy = 0.352905
Epoch 237
Validation binary_cross_entropy = 0.353228
Epoch 238
Validation binary_cross_entropy = 0.355859
Epoch 239
Loss = 3.3752e-01, PNorm = 1.8803, GNorm = 0.6258, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.359307
Epoch 240
Validation binary_cross_entropy = 0.362812
Epoch 241
Validation binary_cross_entropy = 0.365403
Epoch 242
Validation binary_cross_entropy = 0.366792
Epoch 243
Validation binary_cross_entropy = 0.367572
Epoch 244
Loss = 3.7199e-01, PNorm = 1.8915, GNorm = 1.0517, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.365565
Epoch 245
Validation binary_cross_entropy = 0.363879
Epoch 246
Validation binary_cross_entropy = 0.362043
Epoch 247
Validation binary_cross_entropy = 0.359943
Epoch 248
Validation binary_cross_entropy = 0.357481
Epoch 249
Loss = 3.9920e-01, PNorm = 1.9025, GNorm = 1.3447, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.354296
Epoch 250
Validation binary_cross_entropy = 0.352707
Epoch 251
Validation binary_cross_entropy = 0.352667
Epoch 252
Validation binary_cross_entropy = 0.353502
Epoch 253
Validation binary_cross_entropy = 0.355258
Epoch 254
Loss = 3.3014e-01, PNorm = 1.9135, GNorm = 0.6936, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.358342
Epoch 255
Validation binary_cross_entropy = 0.360629
Epoch 256
Validation binary_cross_entropy = 0.362479
Epoch 257
Validation binary_cross_entropy = 0.363963
Epoch 258
Validation binary_cross_entropy = 0.365618
Epoch 259
Loss = 3.4049e-01, PNorm = 1.9257, GNorm = 0.8702, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.365338
Epoch 260
Validation binary_cross_entropy = 0.362902
Epoch 261
Validation binary_cross_entropy = 0.360835
Epoch 262
Validation binary_cross_entropy = 0.359727
Epoch 263
Validation binary_cross_entropy = 0.358784
Epoch 264
Loss = 4.1315e-01, PNorm = 1.9375, GNorm = 1.1748, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.355071
Epoch 265
Validation binary_cross_entropy = 0.352739
Epoch 266
Validation binary_cross_entropy = 0.349184
Epoch 267
Validation binary_cross_entropy = 0.347093
Epoch 268
Validation binary_cross_entropy = 0.347345
Epoch 269
Loss = 3.5340e-01, PNorm = 1.9491, GNorm = 0.7615, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.347812
Epoch 270
Validation binary_cross_entropy = 0.350456
Epoch 271
Validation binary_cross_entropy = 0.353377
Epoch 272
Validation binary_cross_entropy = 0.357840
Epoch 273
Validation binary_cross_entropy = 0.359954
Epoch 274
Loss = 3.2035e-01, PNorm = 1.9604, GNorm = 1.1650, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.361606
Epoch 275
Validation binary_cross_entropy = 0.360053
Epoch 276
Validation binary_cross_entropy = 0.360718
Epoch 277
Validation binary_cross_entropy = 0.360443
Epoch 278
Validation binary_cross_entropy = 0.356997
Epoch 279
Loss = 2.8979e-01, PNorm = 1.9728, GNorm = 0.9315, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.355217
Epoch 280
Validation binary_cross_entropy = 0.355539
Epoch 281
Validation binary_cross_entropy = 0.356586
Epoch 282
Validation binary_cross_entropy = 0.358887
Epoch 283
Validation binary_cross_entropy = 0.362028
Epoch 284
Loss = 3.4973e-01, PNorm = 1.9852, GNorm = 1.1691, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.363389
Epoch 285
Validation binary_cross_entropy = 0.362954
Epoch 286
Validation binary_cross_entropy = 0.363517
Epoch 287
Validation binary_cross_entropy = 0.362033
Epoch 288
Validation binary_cross_entropy = 0.358441
Epoch 289
Loss = 3.1458e-01, PNorm = 1.9978, GNorm = 0.7163, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.355318
Epoch 290
Validation binary_cross_entropy = 0.354534
Epoch 291
Validation binary_cross_entropy = 0.354181
Epoch 292
Validation binary_cross_entropy = 0.354775
Epoch 293
Validation binary_cross_entropy = 0.357021
Epoch 294
Loss = 3.1482e-01, PNorm = 2.0105, GNorm = 1.0281, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.358206
Epoch 295
Validation binary_cross_entropy = 0.359529
Epoch 296
Validation binary_cross_entropy = 0.359988
Epoch 297
Validation binary_cross_entropy = 0.360685
Epoch 298
Validation binary_cross_entropy = 0.361551
Epoch 299
Loss = 3.4823e-01, PNorm = 2.0225, GNorm = 0.7680, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.362225
Model 0 best validation binary_cross_entropy = 0.347093 on epoch 267
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.230767
Ensemble test binary_cross_entropy = 0.230767
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.189399
Epoch 1
Validation binary_cross_entropy = 2.120378
Epoch 2
Validation binary_cross_entropy = 2.028560
Epoch 3
Validation binary_cross_entropy = 1.916173
Epoch 4
Loss = 1.3488e+00, PNorm = 1.5120, GNorm = 5.4061, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.783012
Epoch 5
Validation binary_cross_entropy = 1.630144
Epoch 6
Validation binary_cross_entropy = 1.466189
Epoch 7
Validation binary_cross_entropy = 1.300768
Epoch 8
Validation binary_cross_entropy = 1.138501
Epoch 9
Loss = 9.4945e-01, PNorm = 1.5054, GNorm = 3.6509, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.996675
Epoch 10
Validation binary_cross_entropy = 0.879536
Epoch 11
Validation binary_cross_entropy = 0.788185
Epoch 12
Validation binary_cross_entropy = 0.714795
Epoch 13
Validation binary_cross_entropy = 0.658341
Epoch 14
Loss = 8.6036e-01, PNorm = 1.5033, GNorm = 2.5391, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.611936
Epoch 15
Validation binary_cross_entropy = 0.576419
Epoch 16
Validation binary_cross_entropy = 0.553176
Epoch 17
Validation binary_cross_entropy = 0.536237
Epoch 18
Validation binary_cross_entropy = 0.525518
Epoch 19
Loss = 6.9320e-01, PNorm = 1.5026, GNorm = 2.4001, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.519199
Epoch 20
Validation binary_cross_entropy = 0.518222
Epoch 21
Validation binary_cross_entropy = 0.517050
Epoch 22
Validation binary_cross_entropy = 0.515426
Epoch 23
Validation binary_cross_entropy = 0.516233
Epoch 24
Loss = 6.1426e-01, PNorm = 1.5038, GNorm = 1.3157, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.518792
Epoch 25
Validation binary_cross_entropy = 0.524660
Epoch 26
Validation binary_cross_entropy = 0.528105
Epoch 27
Validation binary_cross_entropy = 0.528537
Epoch 28
Validation binary_cross_entropy = 0.528217
Epoch 29
Loss = 6.0669e-01, PNorm = 1.5045, GNorm = 1.4658, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.523879
Epoch 30
Validation binary_cross_entropy = 0.519039
Epoch 31
Validation binary_cross_entropy = 0.511863
Epoch 32
Validation binary_cross_entropy = 0.504140
Epoch 33
Validation binary_cross_entropy = 0.499296
Epoch 34
Loss = 5.1294e-01, PNorm = 1.5054, GNorm = 1.4731, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.494498
Epoch 35
Validation binary_cross_entropy = 0.493245
Epoch 36
Validation binary_cross_entropy = 0.492914
Epoch 37
Validation binary_cross_entropy = 0.491198
Epoch 38
Validation binary_cross_entropy = 0.490731
Epoch 39
Loss = 5.7379e-01, PNorm = 1.5073, GNorm = 0.9034, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.489477
Epoch 40
Validation binary_cross_entropy = 0.490366
Epoch 41
Validation binary_cross_entropy = 0.486527
Epoch 42
Validation binary_cross_entropy = 0.481414
Epoch 43
Validation binary_cross_entropy = 0.478313
Epoch 44
Loss = 4.7732e-01, PNorm = 1.5095, GNorm = 0.9293, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.476892
Epoch 45
Validation binary_cross_entropy = 0.475842
Epoch 46
Validation binary_cross_entropy = 0.471136
Epoch 47
Validation binary_cross_entropy = 0.465535
Epoch 48
Validation binary_cross_entropy = 0.457365
Epoch 49
Loss = 5.3290e-01, PNorm = 1.5122, GNorm = 1.0261, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.449813
Epoch 50
Validation binary_cross_entropy = 0.443424
Epoch 51
Validation binary_cross_entropy = 0.437675
Epoch 52
Validation binary_cross_entropy = 0.434558
Epoch 53
Validation binary_cross_entropy = 0.432876
Epoch 54
Loss = 6.6023e-01, PNorm = 1.5151, GNorm = 1.7514, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.432138
Epoch 55
Validation binary_cross_entropy = 0.431457
Epoch 56
Validation binary_cross_entropy = 0.431290
Epoch 57
Validation binary_cross_entropy = 0.430469
Epoch 58
Validation binary_cross_entropy = 0.430835
Epoch 59
Loss = 4.6779e-01, PNorm = 1.5184, GNorm = 0.8508, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.433897
Epoch 60
Validation binary_cross_entropy = 0.437277
Epoch 61
Validation binary_cross_entropy = 0.437183
Epoch 62
Validation binary_cross_entropy = 0.436888
Epoch 63
Validation binary_cross_entropy = 0.436281
Epoch 64
Loss = 5.3108e-01, PNorm = 1.5225, GNorm = 1.2713, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.434434
Epoch 65
Validation binary_cross_entropy = 0.431153
Epoch 66
Validation binary_cross_entropy = 0.429535
Epoch 67
Validation binary_cross_entropy = 0.426827
Epoch 68
Validation binary_cross_entropy = 0.419914
Epoch 69
Loss = 4.8329e-01, PNorm = 1.5281, GNorm = 0.9522, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.415982
Epoch 70
Validation binary_cross_entropy = 0.414057
Epoch 71
Validation binary_cross_entropy = 0.411551
Epoch 72
Validation binary_cross_entropy = 0.409627
Epoch 73
Validation binary_cross_entropy = 0.408293
Epoch 74
Loss = 4.7734e-01, PNorm = 1.5342, GNorm = 1.1306, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.408067
Epoch 75
Validation binary_cross_entropy = 0.410483
Epoch 76
Validation binary_cross_entropy = 0.412202
Epoch 77
Validation binary_cross_entropy = 0.412025
Epoch 78
Validation binary_cross_entropy = 0.412685
Epoch 79
Loss = 4.2293e-01, PNorm = 1.5405, GNorm = 1.5513, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.414222
Epoch 80
Validation binary_cross_entropy = 0.417747
Epoch 81
Validation binary_cross_entropy = 0.421020
Epoch 82
Validation binary_cross_entropy = 0.422161
Epoch 83
Validation binary_cross_entropy = 0.421206
Epoch 84
Loss = 4.2453e-01, PNorm = 1.5481, GNorm = 0.8088, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.420173
Epoch 85
Validation binary_cross_entropy = 0.415235
Epoch 86
Validation binary_cross_entropy = 0.410958
Epoch 87
Validation binary_cross_entropy = 0.409872
Epoch 88
Validation binary_cross_entropy = 0.407194
Epoch 89
Loss = 4.2618e-01, PNorm = 1.5561, GNorm = 0.8803, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.403912
Epoch 90
Validation binary_cross_entropy = 0.399953
Epoch 91
Validation binary_cross_entropy = 0.396776
Epoch 92
Validation binary_cross_entropy = 0.393648
Epoch 93
Validation binary_cross_entropy = 0.391754
Epoch 94
Loss = 4.7527e-01, PNorm = 1.5647, GNorm = 0.8378, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.390641
Epoch 95
Validation binary_cross_entropy = 0.390882
Epoch 96
Validation binary_cross_entropy = 0.392973
Epoch 97
Validation binary_cross_entropy = 0.394375
Epoch 98
Validation binary_cross_entropy = 0.396976
Epoch 99
Loss = 4.3342e-01, PNorm = 1.5742, GNorm = 0.9378, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.399082
Epoch 100
Validation binary_cross_entropy = 0.401151
Epoch 101
Validation binary_cross_entropy = 0.404914
Epoch 102
Validation binary_cross_entropy = 0.407254
Epoch 103
Validation binary_cross_entropy = 0.405974
Epoch 104
Loss = 4.2810e-01, PNorm = 1.5843, GNorm = 1.0540, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.402481
Epoch 105
Validation binary_cross_entropy = 0.399917
Epoch 106
Validation binary_cross_entropy = 0.398322
Epoch 107
Validation binary_cross_entropy = 0.395905
Epoch 108
Validation binary_cross_entropy = 0.390659
Epoch 109
Loss = 4.0227e-01, PNorm = 1.5943, GNorm = 0.6642, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.386232
Epoch 110
Validation binary_cross_entropy = 0.381965
Epoch 111
Validation binary_cross_entropy = 0.377987
Epoch 112
Validation binary_cross_entropy = 0.375896
Epoch 113
Validation binary_cross_entropy = 0.372332
Epoch 114
Loss = 3.9362e-01, PNorm = 1.6048, GNorm = 1.1883, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.369309
Epoch 115
Validation binary_cross_entropy = 0.368628
Epoch 116
Validation binary_cross_entropy = 0.371545
Epoch 117
Validation binary_cross_entropy = 0.374859
Epoch 118
Validation binary_cross_entropy = 0.378678
Epoch 119
Loss = 4.4156e-01, PNorm = 1.6146, GNorm = 0.8810, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.382220
Epoch 120
Validation binary_cross_entropy = 0.383887
Epoch 121
Validation binary_cross_entropy = 0.382185
Epoch 122
Validation binary_cross_entropy = 0.379789
Epoch 123
Validation binary_cross_entropy = 0.377538
Epoch 124
Loss = 4.0124e-01, PNorm = 1.6255, GNorm = 0.9620, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.376188
Epoch 125
Validation binary_cross_entropy = 0.374509
Epoch 126
Validation binary_cross_entropy = 0.369801
Epoch 127
Validation binary_cross_entropy = 0.368307
Epoch 128
Validation binary_cross_entropy = 0.365236
Epoch 129
Loss = 4.1750e-01, PNorm = 1.6358, GNorm = 1.2762, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.362585
Epoch 130
Validation binary_cross_entropy = 0.360188
Epoch 131
Validation binary_cross_entropy = 0.360322
Epoch 132
Validation binary_cross_entropy = 0.361377
Epoch 133
Validation binary_cross_entropy = 0.364078
Epoch 134
Loss = 4.2306e-01, PNorm = 1.6462, GNorm = 0.8085, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.368254
Epoch 135
Validation binary_cross_entropy = 0.372454
Epoch 136
Validation binary_cross_entropy = 0.377854
Epoch 137
Validation binary_cross_entropy = 0.379352
Epoch 138
Validation binary_cross_entropy = 0.382496
Epoch 139
Loss = 3.7759e-01, PNorm = 1.6575, GNorm = 0.6535, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.384795
Epoch 140
Validation binary_cross_entropy = 0.388219
Epoch 141
Validation binary_cross_entropy = 0.389958
Epoch 142
Validation binary_cross_entropy = 0.394084
Epoch 143
Validation binary_cross_entropy = 0.392474
Epoch 144
Loss = 3.9783e-01, PNorm = 1.6701, GNorm = 1.1754, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.390057
Epoch 145
Validation binary_cross_entropy = 0.383967
Epoch 146
Validation binary_cross_entropy = 0.377765
Epoch 147
Validation binary_cross_entropy = 0.370404
Epoch 148
Validation binary_cross_entropy = 0.367128
Epoch 149
Loss = 4.0073e-01, PNorm = 1.6827, GNorm = 0.8304, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.364761
Epoch 150
Validation binary_cross_entropy = 0.362569
Epoch 151
Validation binary_cross_entropy = 0.362353
Epoch 152
Validation binary_cross_entropy = 0.361633
Epoch 153
Validation binary_cross_entropy = 0.360808
Epoch 154
Loss = 3.6031e-01, PNorm = 1.6944, GNorm = 0.6077, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.363709
Epoch 155
Validation binary_cross_entropy = 0.367319
Epoch 156
Validation binary_cross_entropy = 0.372684
Epoch 157
Validation binary_cross_entropy = 0.375074
Epoch 158
Validation binary_cross_entropy = 0.374732
Epoch 159
Loss = 4.0389e-01, PNorm = 1.7058, GNorm = 0.7592, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.374065
Epoch 160
Validation binary_cross_entropy = 0.373187
Epoch 161
Validation binary_cross_entropy = 0.369445
Epoch 162
Validation binary_cross_entropy = 0.363286
Epoch 163
Validation binary_cross_entropy = 0.357025
Epoch 164
Loss = 4.3545e-01, PNorm = 1.7173, GNorm = 1.1808, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.350708
Epoch 165
Validation binary_cross_entropy = 0.346480
Epoch 166
Validation binary_cross_entropy = 0.342684
Epoch 167
Validation binary_cross_entropy = 0.342327
Epoch 168
Validation binary_cross_entropy = 0.346087
Epoch 169
Loss = 4.0348e-01, PNorm = 1.7276, GNorm = 0.6353, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.350685
Epoch 170
Validation binary_cross_entropy = 0.354732
Epoch 171
Validation binary_cross_entropy = 0.359780
Epoch 172
Validation binary_cross_entropy = 0.363340
Epoch 173
Validation binary_cross_entropy = 0.367251
Epoch 174
Loss = 4.1627e-01, PNorm = 1.7389, GNorm = 0.6552, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.370922
Epoch 175
Validation binary_cross_entropy = 0.373500
Epoch 176
Validation binary_cross_entropy = 0.374797
Epoch 177
Validation binary_cross_entropy = 0.376821
Epoch 178
Validation binary_cross_entropy = 0.376443
Epoch 179
Loss = 3.9043e-01, PNorm = 1.7511, GNorm = 1.1496, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.373619
Epoch 180
Validation binary_cross_entropy = 0.367699
Epoch 181
Validation binary_cross_entropy = 0.363137
Epoch 182
Validation binary_cross_entropy = 0.357105
Epoch 183
Validation binary_cross_entropy = 0.352185
Epoch 184
Loss = 3.4896e-01, PNorm = 1.7639, GNorm = 0.6225, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.348905
Epoch 185
Validation binary_cross_entropy = 0.349416
Epoch 186
Validation binary_cross_entropy = 0.350036
Epoch 187
Validation binary_cross_entropy = 0.352491
Epoch 188
Validation binary_cross_entropy = 0.356292
Epoch 189
Loss = 3.9633e-01, PNorm = 1.7756, GNorm = 0.9079, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.360707
Epoch 190
Validation binary_cross_entropy = 0.364294
Epoch 191
Validation binary_cross_entropy = 0.367593
Epoch 192
Validation binary_cross_entropy = 0.369531
Epoch 193
Validation binary_cross_entropy = 0.370545
Epoch 194
Loss = 3.9579e-01, PNorm = 1.7875, GNorm = 0.8598, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.369874
Epoch 195
Validation binary_cross_entropy = 0.369180
Epoch 196
Validation binary_cross_entropy = 0.366689
Epoch 197
Validation binary_cross_entropy = 0.361538
Epoch 198
Validation binary_cross_entropy = 0.357070
Epoch 199
Loss = 3.3148e-01, PNorm = 1.7994, GNorm = 1.3080, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.355618
Epoch 200
Validation binary_cross_entropy = 0.356506
Epoch 201
Validation binary_cross_entropy = 0.357133
Epoch 202
Validation binary_cross_entropy = 0.357165
Epoch 203
Validation binary_cross_entropy = 0.357333
Epoch 204
Loss = 3.7722e-01, PNorm = 1.8111, GNorm = 0.7115, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.356874
Epoch 205
Validation binary_cross_entropy = 0.356175
Epoch 206
Validation binary_cross_entropy = 0.354319
Epoch 207
Validation binary_cross_entropy = 0.352582
Epoch 208
Validation binary_cross_entropy = 0.351949
Epoch 209
Loss = 3.5337e-01, PNorm = 1.8230, GNorm = 0.7618, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.351071
Epoch 210
Validation binary_cross_entropy = 0.351281
Epoch 211
Validation binary_cross_entropy = 0.352173
Epoch 212
Validation binary_cross_entropy = 0.352988
Epoch 213
Validation binary_cross_entropy = 0.354803
Epoch 214
Loss = 3.0560e-01, PNorm = 1.8346, GNorm = 1.3290, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.356888
Epoch 215
Validation binary_cross_entropy = 0.360221
Epoch 216
Validation binary_cross_entropy = 0.362206
Epoch 217
Validation binary_cross_entropy = 0.365105
Epoch 218
Validation binary_cross_entropy = 0.367816
Epoch 219
Loss = 3.9131e-01, PNorm = 1.8467, GNorm = 0.5507, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.366540
Epoch 220
Validation binary_cross_entropy = 0.365599
Epoch 221
Validation binary_cross_entropy = 0.364158
Epoch 222
Validation binary_cross_entropy = 0.362297
Epoch 223
Validation binary_cross_entropy = 0.360271
Epoch 224
Loss = 3.7036e-01, PNorm = 1.8592, GNorm = 1.0467, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.357899
Epoch 225
Validation binary_cross_entropy = 0.356419
Epoch 226
Validation binary_cross_entropy = 0.354892
Epoch 227
Validation binary_cross_entropy = 0.353303
Epoch 228
Validation binary_cross_entropy = 0.352160
Epoch 229
Loss = 3.4247e-01, PNorm = 1.8712, GNorm = 0.6749, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.351960
Epoch 230
Validation binary_cross_entropy = 0.352783
Epoch 231
Validation binary_cross_entropy = 0.352838
Epoch 232
Validation binary_cross_entropy = 0.354254
Epoch 233
Validation binary_cross_entropy = 0.357575
Epoch 234
Loss = 3.0975e-01, PNorm = 1.8826, GNorm = 0.5992, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.360710
Epoch 235
Validation binary_cross_entropy = 0.361013
Epoch 236
Validation binary_cross_entropy = 0.358812
Epoch 237
Validation binary_cross_entropy = 0.356773
Epoch 238
Validation binary_cross_entropy = 0.355511
Epoch 239
Loss = 3.9690e-01, PNorm = 1.8942, GNorm = 1.3335, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.353372
Epoch 240
Validation binary_cross_entropy = 0.353015
Epoch 241
Validation binary_cross_entropy = 0.352013
Epoch 242
Validation binary_cross_entropy = 0.350106
Epoch 243
Validation binary_cross_entropy = 0.349257
Epoch 244
Loss = 3.8429e-01, PNorm = 1.9050, GNorm = 0.6661, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.347211
Epoch 245
Validation binary_cross_entropy = 0.345680
Epoch 246
Validation binary_cross_entropy = 0.346942
Epoch 247
Validation binary_cross_entropy = 0.348255
Epoch 248
Validation binary_cross_entropy = 0.351955
Epoch 249
Loss = 3.2577e-01, PNorm = 1.9160, GNorm = 0.7205, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.355968
Epoch 250
Validation binary_cross_entropy = 0.358130
Epoch 251
Validation binary_cross_entropy = 0.361516
Epoch 252
Validation binary_cross_entropy = 0.363570
Epoch 253
Validation binary_cross_entropy = 0.366697
Epoch 254
Loss = 3.8615e-01, PNorm = 1.9276, GNorm = 0.7612, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.367721
Epoch 255
Validation binary_cross_entropy = 0.367682
Epoch 256
Validation binary_cross_entropy = 0.365340
Epoch 257
Validation binary_cross_entropy = 0.363674
Epoch 258
Validation binary_cross_entropy = 0.360536
Epoch 259
Loss = 3.7850e-01, PNorm = 1.9399, GNorm = 0.7798, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.355609
Epoch 260
Validation binary_cross_entropy = 0.354302
Epoch 261
Validation binary_cross_entropy = 0.351667
Epoch 262
Validation binary_cross_entropy = 0.349091
Epoch 263
Validation binary_cross_entropy = 0.346948
Epoch 264
Loss = 3.0603e-01, PNorm = 1.9518, GNorm = 0.5476, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.347215
Epoch 265
Validation binary_cross_entropy = 0.347066
Epoch 266
Validation binary_cross_entropy = 0.348632
Epoch 267
Validation binary_cross_entropy = 0.349611
Epoch 268
Validation binary_cross_entropy = 0.350479
Epoch 269
Loss = 3.2719e-01, PNorm = 1.9639, GNorm = 0.7239, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.351399
Epoch 270
Validation binary_cross_entropy = 0.351933
Epoch 271
Validation binary_cross_entropy = 0.353459
Epoch 272
Validation binary_cross_entropy = 0.354861
Epoch 273
Validation binary_cross_entropy = 0.356486
Epoch 274
Loss = 3.1517e-01, PNorm = 1.9754, GNorm = 0.6295, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.356888
Epoch 275
Validation binary_cross_entropy = 0.356198
Epoch 276
Validation binary_cross_entropy = 0.356364
Epoch 277
Validation binary_cross_entropy = 0.357047
Epoch 278
Validation binary_cross_entropy = 0.358252
Epoch 279
Loss = 3.1405e-01, PNorm = 1.9875, GNorm = 0.6367, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.358932
Epoch 280
Validation binary_cross_entropy = 0.358550
Epoch 281
Validation binary_cross_entropy = 0.358973
Epoch 282
Validation binary_cross_entropy = 0.360211
Epoch 283
Validation binary_cross_entropy = 0.361310
Epoch 284
Loss = 3.1988e-01, PNorm = 1.9997, GNorm = 0.6423, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.361853
Epoch 285
Validation binary_cross_entropy = 0.361755
Epoch 286
Validation binary_cross_entropy = 0.360595
Epoch 287
Validation binary_cross_entropy = 0.358922
Epoch 288
Validation binary_cross_entropy = 0.357194
Epoch 289
Loss = 2.9473e-01, PNorm = 2.0122, GNorm = 0.8116, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.356250
Epoch 290
Validation binary_cross_entropy = 0.354471
Epoch 291
Validation binary_cross_entropy = 0.353722
Epoch 292
Validation binary_cross_entropy = 0.350585
Epoch 293
Validation binary_cross_entropy = 0.347927
Epoch 294
Loss = 3.6535e-01, PNorm = 2.0248, GNorm = 0.7381, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.344592
Epoch 295
Validation binary_cross_entropy = 0.341473
Epoch 296
Validation binary_cross_entropy = 0.341068
Epoch 297
Validation binary_cross_entropy = 0.342421
Epoch 298
Validation binary_cross_entropy = 0.343711
Epoch 299
Loss = 3.5080e-01, PNorm = 2.0362, GNorm = 0.5447, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.344582
Model 0 best validation binary_cross_entropy = 0.341068 on epoch 296
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.224704
Ensemble test binary_cross_entropy = 0.224704
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.186329
Epoch 1
Validation binary_cross_entropy = 2.115471
Epoch 2
Validation binary_cross_entropy = 2.023028
Epoch 3
Validation binary_cross_entropy = 1.907321
Epoch 4
Loss = 1.3854e+00, PNorm = 1.5121, GNorm = 5.0738, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.772061
Epoch 5
Validation binary_cross_entropy = 1.623839
Epoch 6
Validation binary_cross_entropy = 1.465919
Epoch 7
Validation binary_cross_entropy = 1.314531
Epoch 8
Validation binary_cross_entropy = 1.165082
Epoch 9
Loss = 9.5593e-01, PNorm = 1.5062, GNorm = 2.6644, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.033456
Epoch 10
Validation binary_cross_entropy = 0.919752
Epoch 11
Validation binary_cross_entropy = 0.824473
Epoch 12
Validation binary_cross_entropy = 0.744094
Epoch 13
Validation binary_cross_entropy = 0.674830
Epoch 14
Loss = 8.1758e-01, PNorm = 1.5043, GNorm = 2.2595, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.619742
Epoch 15
Validation binary_cross_entropy = 0.579767
Epoch 16
Validation binary_cross_entropy = 0.551299
Epoch 17
Validation binary_cross_entropy = 0.532238
Epoch 18
Validation binary_cross_entropy = 0.521054
Epoch 19
Loss = 6.6339e-01, PNorm = 1.5044, GNorm = 2.1274, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.516165
Epoch 20
Validation binary_cross_entropy = 0.516473
Epoch 21
Validation binary_cross_entropy = 0.520149
Epoch 22
Validation binary_cross_entropy = 0.522625
Epoch 23
Validation binary_cross_entropy = 0.525476
Epoch 24
Loss = 5.7393e-01, PNorm = 1.5041, GNorm = 1.4982, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.529743
Epoch 25
Validation binary_cross_entropy = 0.536167
Epoch 26
Validation binary_cross_entropy = 0.542031
Epoch 27
Validation binary_cross_entropy = 0.547363
Epoch 28
Validation binary_cross_entropy = 0.550929
Epoch 29
Loss = 6.6864e-01, PNorm = 1.5039, GNorm = 1.4282, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.549049
Epoch 30
Validation binary_cross_entropy = 0.544678
Epoch 31
Validation binary_cross_entropy = 0.536825
Epoch 32
Validation binary_cross_entropy = 0.525970
Epoch 33
Validation binary_cross_entropy = 0.517375
Epoch 34
Loss = 6.0654e-01, PNorm = 1.5029, GNorm = 1.5052, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.507687
Epoch 35
Validation binary_cross_entropy = 0.497783
Epoch 36
Validation binary_cross_entropy = 0.486426
Epoch 37
Validation binary_cross_entropy = 0.477130
Epoch 38
Validation binary_cross_entropy = 0.471031
Epoch 39
Loss = 5.6798e-01, PNorm = 1.5038, GNorm = 0.9889, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.469293
Epoch 40
Validation binary_cross_entropy = 0.465346
Epoch 41
Validation binary_cross_entropy = 0.464064
Epoch 42
Validation binary_cross_entropy = 0.463325
Epoch 43
Validation binary_cross_entropy = 0.458091
Epoch 44
Loss = 5.6552e-01, PNorm = 1.5060, GNorm = 1.0364, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.453801
Epoch 45
Validation binary_cross_entropy = 0.451563
Epoch 46
Validation binary_cross_entropy = 0.450208
Epoch 47
Validation binary_cross_entropy = 0.448718
Epoch 48
Validation binary_cross_entropy = 0.446616
Epoch 49
Loss = 5.6809e-01, PNorm = 1.5082, GNorm = 0.9927, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.445865
Epoch 50
Validation binary_cross_entropy = 0.446120
Epoch 51
Validation binary_cross_entropy = 0.445146
Epoch 52
Validation binary_cross_entropy = 0.445342
Epoch 53
Validation binary_cross_entropy = 0.445353
Epoch 54
Loss = 5.4507e-01, PNorm = 1.5108, GNorm = 0.8977, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.445071
Epoch 55
Validation binary_cross_entropy = 0.443326
Epoch 56
Validation binary_cross_entropy = 0.441868
Epoch 57
Validation binary_cross_entropy = 0.444225
Epoch 58
Validation binary_cross_entropy = 0.443669
Epoch 59
Loss = 5.2169e-01, PNorm = 1.5147, GNorm = 0.9560, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.444981
Epoch 60
Validation binary_cross_entropy = 0.445889
Epoch 61
Validation binary_cross_entropy = 0.444833
Epoch 62
Validation binary_cross_entropy = 0.442026
Epoch 63
Validation binary_cross_entropy = 0.441424
Epoch 64
Loss = 4.7811e-01, PNorm = 1.5194, GNorm = 0.8124, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.439206
Epoch 65
Validation binary_cross_entropy = 0.438686
Epoch 66
Validation binary_cross_entropy = 0.437465
Epoch 67
Validation binary_cross_entropy = 0.437591
Epoch 68
Validation binary_cross_entropy = 0.437058
Epoch 69
Loss = 4.5507e-01, PNorm = 1.5255, GNorm = 1.0192, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.437377
Epoch 70
Validation binary_cross_entropy = 0.435727
Epoch 71
Validation binary_cross_entropy = 0.432514
Epoch 72
Validation binary_cross_entropy = 0.429457
Epoch 73
Validation binary_cross_entropy = 0.428022
Epoch 74
Loss = 4.5915e-01, PNorm = 1.5322, GNorm = 1.0146, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.428115
Epoch 75
Validation binary_cross_entropy = 0.431007
Epoch 76
Validation binary_cross_entropy = 0.429665
Epoch 77
Validation binary_cross_entropy = 0.430362
Epoch 78
Validation binary_cross_entropy = 0.429665
Epoch 79
Loss = 5.3249e-01, PNorm = 1.5390, GNorm = 1.3461, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.425287
Epoch 80
Validation binary_cross_entropy = 0.422893
Epoch 81
Validation binary_cross_entropy = 0.419262
Epoch 82
Validation binary_cross_entropy = 0.415739
Epoch 83
Validation binary_cross_entropy = 0.411684
Epoch 84
Loss = 4.5232e-01, PNorm = 1.5451, GNorm = 0.7501, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.408716
Epoch 85
Validation binary_cross_entropy = 0.409473
Epoch 86
Validation binary_cross_entropy = 0.410954
Epoch 87
Validation binary_cross_entropy = 0.411516
Epoch 88
Validation binary_cross_entropy = 0.411138
Epoch 89
Loss = 4.7390e-01, PNorm = 1.5520, GNorm = 0.8068, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.410919
Epoch 90
Validation binary_cross_entropy = 0.409352
Epoch 91
Validation binary_cross_entropy = 0.407547
Epoch 92
Validation binary_cross_entropy = 0.408539
Epoch 93
Validation binary_cross_entropy = 0.411887
Epoch 94
Loss = 4.5169e-01, PNorm = 1.5601, GNorm = 0.7940, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.414759
Epoch 95
Validation binary_cross_entropy = 0.416314
Epoch 96
Validation binary_cross_entropy = 0.416862
Epoch 97
Validation binary_cross_entropy = 0.416196
Epoch 98
Validation binary_cross_entropy = 0.413971
Epoch 99
Loss = 4.2281e-01, PNorm = 1.5685, GNorm = 1.0631, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.411610
Epoch 100
Validation binary_cross_entropy = 0.409667
Epoch 101
Validation binary_cross_entropy = 0.407289
Epoch 102
Validation binary_cross_entropy = 0.405211
Epoch 103
Validation binary_cross_entropy = 0.402311
Epoch 104
Loss = 4.6678e-01, PNorm = 1.5768, GNorm = 0.7664, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.397530
Epoch 105
Validation binary_cross_entropy = 0.390568
Epoch 106
Validation binary_cross_entropy = 0.383396
Epoch 107
Validation binary_cross_entropy = 0.379671
Epoch 108
Validation binary_cross_entropy = 0.378702
Epoch 109
Loss = 4.5458e-01, PNorm = 1.5857, GNorm = 0.8659, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.377410
Epoch 110
Validation binary_cross_entropy = 0.378599
Epoch 111
Validation binary_cross_entropy = 0.379017
Epoch 112
Validation binary_cross_entropy = 0.379704
Epoch 113
Validation binary_cross_entropy = 0.380523
Epoch 114
Loss = 3.9480e-01, PNorm = 1.5940, GNorm = 0.6644, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.385354
Epoch 115
Validation binary_cross_entropy = 0.388623
Epoch 116
Validation binary_cross_entropy = 0.388745
Epoch 117
Validation binary_cross_entropy = 0.385724
Epoch 118
Validation binary_cross_entropy = 0.383893
Epoch 119
Loss = 4.4065e-01, PNorm = 1.6023, GNorm = 0.8285, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.382164
Epoch 120
Validation binary_cross_entropy = 0.382294
Epoch 121
Validation binary_cross_entropy = 0.382367
Epoch 122
Validation binary_cross_entropy = 0.384741
Epoch 123
Validation binary_cross_entropy = 0.386251
Epoch 124
Loss = 3.9045e-01, PNorm = 1.6102, GNorm = 0.8051, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.389499
Epoch 125
Validation binary_cross_entropy = 0.389988
Epoch 126
Validation binary_cross_entropy = 0.388767
Epoch 127
Validation binary_cross_entropy = 0.389161
Epoch 128
Validation binary_cross_entropy = 0.389584
Epoch 129
Loss = 3.9148e-01, PNorm = 1.6194, GNorm = 0.6829, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.391684
Epoch 130
Validation binary_cross_entropy = 0.394771
Epoch 131
Validation binary_cross_entropy = 0.393837
Epoch 132
Validation binary_cross_entropy = 0.391429
Epoch 133
Validation binary_cross_entropy = 0.389366
Epoch 134
Loss = 3.8019e-01, PNorm = 1.6300, GNorm = 0.7419, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.390534
Epoch 135
Validation binary_cross_entropy = 0.391706
Epoch 136
Validation binary_cross_entropy = 0.389025
Epoch 137
Validation binary_cross_entropy = 0.387075
Epoch 138
Validation binary_cross_entropy = 0.385632
Epoch 139
Loss = 4.3644e-01, PNorm = 1.6403, GNorm = 0.8094, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.380889
Epoch 140
Validation binary_cross_entropy = 0.375638
Epoch 141
Validation binary_cross_entropy = 0.368850
Epoch 142
Validation binary_cross_entropy = 0.364119
Epoch 143
Validation binary_cross_entropy = 0.361302
Epoch 144
Loss = 4.5188e-01, PNorm = 1.6493, GNorm = 1.2164, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.360375
Epoch 145
Validation binary_cross_entropy = 0.360909
Epoch 146
Validation binary_cross_entropy = 0.363753
Epoch 147
Validation binary_cross_entropy = 0.368643
Epoch 148
Validation binary_cross_entropy = 0.375390
Epoch 149
Loss = 3.7812e-01, PNorm = 1.6587, GNorm = 0.6139, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.382334
Epoch 150
Validation binary_cross_entropy = 0.386028
Epoch 151
Validation binary_cross_entropy = 0.391129
Epoch 152
Validation binary_cross_entropy = 0.395298
Epoch 153
Validation binary_cross_entropy = 0.395296
Epoch 154
Loss = 3.7916e-01, PNorm = 1.6702, GNorm = 0.6621, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.391846
Epoch 155
Validation binary_cross_entropy = 0.389305
Epoch 156
Validation binary_cross_entropy = 0.386283
Epoch 157
Validation binary_cross_entropy = 0.384539
Epoch 158
Validation binary_cross_entropy = 0.382316
Epoch 159
Loss = 3.6564e-01, PNorm = 1.6816, GNorm = 1.2296, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.379946
Epoch 160
Validation binary_cross_entropy = 0.379457
Epoch 161
Validation binary_cross_entropy = 0.379841
Epoch 162
Validation binary_cross_entropy = 0.380810
Epoch 163
Validation binary_cross_entropy = 0.380437
Epoch 164
Loss = 3.7461e-01, PNorm = 1.6938, GNorm = 0.5171, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.379766
Epoch 165
Validation binary_cross_entropy = 0.378569
Epoch 166
Validation binary_cross_entropy = 0.375969
Epoch 167
Validation binary_cross_entropy = 0.373965
Epoch 168
Validation binary_cross_entropy = 0.371002
Epoch 169
Loss = 3.7766e-01, PNorm = 1.7060, GNorm = 0.6596, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.369565
Epoch 170
Validation binary_cross_entropy = 0.368626
Epoch 171
Validation binary_cross_entropy = 0.368598
Epoch 172
Validation binary_cross_entropy = 0.370783
Epoch 173
Validation binary_cross_entropy = 0.371997
Epoch 174
Loss = 3.8437e-01, PNorm = 1.7171, GNorm = 0.7406, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.373589
Epoch 175
Validation binary_cross_entropy = 0.375152
Epoch 176
Validation binary_cross_entropy = 0.375118
Epoch 177
Validation binary_cross_entropy = 0.375139
Epoch 178
Validation binary_cross_entropy = 0.372813
Epoch 179
Loss = 3.5878e-01, PNorm = 1.7284, GNorm = 0.8991, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.369858
Epoch 180
Validation binary_cross_entropy = 0.366073
Epoch 181
Validation binary_cross_entropy = 0.362971
Epoch 182
Validation binary_cross_entropy = 0.362128
Epoch 183
Validation binary_cross_entropy = 0.363178
Epoch 184
Loss = 4.1734e-01, PNorm = 1.7397, GNorm = 0.9510, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.363963
Epoch 185
Validation binary_cross_entropy = 0.363194
Epoch 186
Validation binary_cross_entropy = 0.365331
Epoch 187
Validation binary_cross_entropy = 0.368018
Epoch 188
Validation binary_cross_entropy = 0.369719
Epoch 189
Loss = 4.2446e-01, PNorm = 1.7500, GNorm = 0.6455, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.369625
Epoch 190
Validation binary_cross_entropy = 0.367680
Epoch 191
Validation binary_cross_entropy = 0.366641
Epoch 192
Validation binary_cross_entropy = 0.367627
Epoch 193
Validation binary_cross_entropy = 0.366839
Epoch 194
Loss = 3.6334e-01, PNorm = 1.7615, GNorm = 0.7495, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.365059
Epoch 195
Validation binary_cross_entropy = 0.362344
Epoch 196
Validation binary_cross_entropy = 0.361255
Epoch 197
Validation binary_cross_entropy = 0.362671
Epoch 198
Validation binary_cross_entropy = 0.365156
Epoch 199
Loss = 3.5707e-01, PNorm = 1.7727, GNorm = 0.8927, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.368509
Epoch 200
Validation binary_cross_entropy = 0.373821
Epoch 201
Validation binary_cross_entropy = 0.377166
Epoch 202
Validation binary_cross_entropy = 0.376878
Epoch 203
Validation binary_cross_entropy = 0.375351
Epoch 204
Loss = 4.0947e-01, PNorm = 1.7841, GNorm = 1.0662, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.370732
Epoch 205
Validation binary_cross_entropy = 0.366028
Epoch 206
Validation binary_cross_entropy = 0.361405
Epoch 207
Validation binary_cross_entropy = 0.357251
Epoch 208
Validation binary_cross_entropy = 0.352799
Epoch 209
Loss = 3.3034e-01, PNorm = 1.7954, GNorm = 0.5695, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.351575
Epoch 210
Validation binary_cross_entropy = 0.350691
Epoch 211
Validation binary_cross_entropy = 0.352600
Epoch 212
Validation binary_cross_entropy = 0.352815
Epoch 213
Validation binary_cross_entropy = 0.353645
Epoch 214
Loss = 4.0405e-01, PNorm = 1.8064, GNorm = 0.7274, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.354149
Epoch 215
Validation binary_cross_entropy = 0.354586
Epoch 216
Validation binary_cross_entropy = 0.355832
Epoch 217
Validation binary_cross_entropy = 0.356959
Epoch 218
Validation binary_cross_entropy = 0.357580
Epoch 219
Loss = 3.5219e-01, PNorm = 1.8173, GNorm = 0.8624, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.356999
Epoch 220
Validation binary_cross_entropy = 0.354730
Epoch 221
Validation binary_cross_entropy = 0.354532
Epoch 222
Validation binary_cross_entropy = 0.355419
Epoch 223
Validation binary_cross_entropy = 0.355224
Epoch 224
Loss = 3.6623e-01, PNorm = 1.8288, GNorm = 0.7178, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.355338
Epoch 225
Validation binary_cross_entropy = 0.355480
Epoch 226
Validation binary_cross_entropy = 0.356010
Epoch 227
Validation binary_cross_entropy = 0.356174
Epoch 228
Validation binary_cross_entropy = 0.356038
Epoch 229
Loss = 3.5018e-01, PNorm = 1.8401, GNorm = 0.5079, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.356314
Epoch 230
Validation binary_cross_entropy = 0.357124
Epoch 231
Validation binary_cross_entropy = 0.358737
Epoch 232
Validation binary_cross_entropy = 0.357283
Epoch 233
Validation binary_cross_entropy = 0.357269
Epoch 234
Loss = 3.2449e-01, PNorm = 1.8510, GNorm = 0.7331, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.359219
Epoch 235
Validation binary_cross_entropy = 0.361325
Epoch 236
Validation binary_cross_entropy = 0.362379
Epoch 237
Validation binary_cross_entropy = 0.361947
Epoch 238
Validation binary_cross_entropy = 0.361496
Epoch 239
Loss = 3.8839e-01, PNorm = 1.8623, GNorm = 0.9491, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.359310
Epoch 240
Validation binary_cross_entropy = 0.357345
Epoch 241
Validation binary_cross_entropy = 0.354976
Epoch 242
Validation binary_cross_entropy = 0.355557
Epoch 243
Validation binary_cross_entropy = 0.357117
Epoch 244
Loss = 3.5483e-01, PNorm = 1.8748, GNorm = 0.9340, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.358164
Epoch 245
Validation binary_cross_entropy = 0.358139
Epoch 246
Validation binary_cross_entropy = 0.358093
Epoch 247
Validation binary_cross_entropy = 0.356339
Epoch 248
Validation binary_cross_entropy = 0.355518
Epoch 249
Loss = 3.8380e-01, PNorm = 1.8867, GNorm = 0.6695, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.354702
Epoch 250
Validation binary_cross_entropy = 0.353013
Epoch 251
Validation binary_cross_entropy = 0.352754
Epoch 252
Validation binary_cross_entropy = 0.352239
Epoch 253
Validation binary_cross_entropy = 0.351378
Epoch 254
Loss = 3.3432e-01, PNorm = 1.8978, GNorm = 0.7928, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.353233
Epoch 255
Validation binary_cross_entropy = 0.355838
Epoch 256
Validation binary_cross_entropy = 0.359273
Epoch 257
Validation binary_cross_entropy = 0.362280
Epoch 258
Validation binary_cross_entropy = 0.362763
Epoch 259
Loss = 3.5193e-01, PNorm = 1.9094, GNorm = 0.6127, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.362991
Epoch 260
Validation binary_cross_entropy = 0.364336
Epoch 261
Validation binary_cross_entropy = 0.365892
Epoch 262
Validation binary_cross_entropy = 0.366499
Epoch 263
Validation binary_cross_entropy = 0.367223
Epoch 264
Loss = 2.7538e-01, PNorm = 1.9218, GNorm = 0.8656, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.368697
Epoch 265
Validation binary_cross_entropy = 0.370894
Epoch 266
Validation binary_cross_entropy = 0.369677
Epoch 267
Validation binary_cross_entropy = 0.366160
Epoch 268
Validation binary_cross_entropy = 0.363737
Epoch 269
Loss = 3.4495e-01, PNorm = 1.9341, GNorm = 0.7096, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.361055
Epoch 270
Validation binary_cross_entropy = 0.357141
Epoch 271
Validation binary_cross_entropy = 0.353084
Epoch 272
Validation binary_cross_entropy = 0.351530
Epoch 273
Validation binary_cross_entropy = 0.350663
Epoch 274
Loss = 3.4982e-01, PNorm = 1.9463, GNorm = 0.8416, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.350435
Epoch 275
Validation binary_cross_entropy = 0.350714
Epoch 276
Validation binary_cross_entropy = 0.353421
Epoch 277
Validation binary_cross_entropy = 0.353396
Epoch 278
Validation binary_cross_entropy = 0.352161
Epoch 279
Loss = 3.7962e-01, PNorm = 1.9576, GNorm = 0.7907, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.350113
Epoch 280
Validation binary_cross_entropy = 0.347615
Epoch 281
Validation binary_cross_entropy = 0.346362
Epoch 282
Validation binary_cross_entropy = 0.344445
Epoch 283
Validation binary_cross_entropy = 0.344996
Epoch 284
Loss = 3.5281e-01, PNorm = 1.9682, GNorm = 0.8026, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.346717
Epoch 285
Validation binary_cross_entropy = 0.347342
Epoch 286
Validation binary_cross_entropy = 0.348242
Epoch 287
Validation binary_cross_entropy = 0.348546
Epoch 288
Validation binary_cross_entropy = 0.348685
Epoch 289
Loss = 3.0091e-01, PNorm = 1.9794, GNorm = 0.6398, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.349993
Epoch 290
Validation binary_cross_entropy = 0.353791
Epoch 291
Validation binary_cross_entropy = 0.356332
Epoch 292
Validation binary_cross_entropy = 0.358660
Epoch 293
Validation binary_cross_entropy = 0.360637
Epoch 294
Loss = 3.3679e-01, PNorm = 1.9909, GNorm = 0.4748, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.360597
Epoch 295
Validation binary_cross_entropy = 0.359896
Epoch 296
Validation binary_cross_entropy = 0.358570
Epoch 297
Validation binary_cross_entropy = 0.359349
Epoch 298
Validation binary_cross_entropy = 0.359317
Epoch 299
Loss = 3.0115e-01, PNorm = 2.0026, GNorm = 0.5035, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.360544
Model 0 best validation binary_cross_entropy = 0.344445 on epoch 282
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.226430
Ensemble test binary_cross_entropy = 0.226430
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.188177
Epoch 1
Validation binary_cross_entropy = 2.116431
Epoch 2
Validation binary_cross_entropy = 2.021376
Epoch 3
Validation binary_cross_entropy = 1.906030
Epoch 4
Loss = 1.2313e+00, PNorm = 1.5125, GNorm = 5.5997, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.774459
Epoch 5
Validation binary_cross_entropy = 1.627199
Epoch 6
Validation binary_cross_entropy = 1.464813
Epoch 7
Validation binary_cross_entropy = 1.297939
Epoch 8
Validation binary_cross_entropy = 1.129421
Epoch 9
Loss = 9.9365e-01, PNorm = 1.5071, GNorm = 4.2706, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.984858
Epoch 10
Validation binary_cross_entropy = 0.862095
Epoch 11
Validation binary_cross_entropy = 0.762452
Epoch 12
Validation binary_cross_entropy = 0.683291
Epoch 13
Validation binary_cross_entropy = 0.621898
Epoch 14
Loss = 7.4483e-01, PNorm = 1.5054, GNorm = 2.2764, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.577644
Epoch 15
Validation binary_cross_entropy = 0.548546
Epoch 16
Validation binary_cross_entropy = 0.529186
Epoch 17
Validation binary_cross_entropy = 0.517778
Epoch 18
Validation binary_cross_entropy = 0.512250
Epoch 19
Loss = 6.9890e-01, PNorm = 1.5053, GNorm = 1.6362, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.510492
Epoch 20
Validation binary_cross_entropy = 0.515958
Epoch 21
Validation binary_cross_entropy = 0.521420
Epoch 22
Validation binary_cross_entropy = 0.525975
Epoch 23
Validation binary_cross_entropy = 0.530280
Epoch 24
Loss = 6.5497e-01, PNorm = 1.5061, GNorm = 1.2605, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.534735
Epoch 25
Validation binary_cross_entropy = 0.538555
Epoch 26
Validation binary_cross_entropy = 0.542023
Epoch 27
Validation binary_cross_entropy = 0.541084
Epoch 28
Validation binary_cross_entropy = 0.538673
Epoch 29
Loss = 5.7483e-01, PNorm = 1.5059, GNorm = 1.7393, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.536140
Epoch 30
Validation binary_cross_entropy = 0.533204
Epoch 31
Validation binary_cross_entropy = 0.529029
Epoch 32
Validation binary_cross_entropy = 0.522788
Epoch 33
Validation binary_cross_entropy = 0.516906
Epoch 34
Loss = 5.9381e-01, PNorm = 1.5061, GNorm = 1.2908, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.511550
Epoch 35
Validation binary_cross_entropy = 0.503565
Epoch 36
Validation binary_cross_entropy = 0.496045
Epoch 37
Validation binary_cross_entropy = 0.489189
Epoch 38
Validation binary_cross_entropy = 0.483031
Epoch 39
Loss = 5.4069e-01, PNorm = 1.5071, GNorm = 1.0148, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.477036
Epoch 40
Validation binary_cross_entropy = 0.471111
Epoch 41
Validation binary_cross_entropy = 0.466363
Epoch 42
Validation binary_cross_entropy = 0.463345
Epoch 43
Validation binary_cross_entropy = 0.462409
Epoch 44
Loss = 5.5234e-01, PNorm = 1.5095, GNorm = 0.9078, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.462987
Epoch 45
Validation binary_cross_entropy = 0.465378
Epoch 46
Validation binary_cross_entropy = 0.467662
Epoch 47
Validation binary_cross_entropy = 0.468029
Epoch 48
Validation binary_cross_entropy = 0.468542
Epoch 49
Loss = 5.8820e-01, PNorm = 1.5128, GNorm = 1.2413, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.466833
Epoch 50
Validation binary_cross_entropy = 0.467886
Epoch 51
Validation binary_cross_entropy = 0.465096
Epoch 52
Validation binary_cross_entropy = 0.460569
Epoch 53
Validation binary_cross_entropy = 0.457751
Epoch 54
Loss = 4.4970e-01, PNorm = 1.5164, GNorm = 1.4014, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.457944
Epoch 55
Validation binary_cross_entropy = 0.457315
Epoch 56
Validation binary_cross_entropy = 0.453771
Epoch 57
Validation binary_cross_entropy = 0.451775
Epoch 58
Validation binary_cross_entropy = 0.449267
Epoch 59
Loss = 4.8005e-01, PNorm = 1.5213, GNorm = 1.2999, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.446591
Epoch 60
Validation binary_cross_entropy = 0.440118
Epoch 61
Validation binary_cross_entropy = 0.434337
Epoch 62
Validation binary_cross_entropy = 0.430010
Epoch 63
Validation binary_cross_entropy = 0.426760
Epoch 64
Loss = 4.7093e-01, PNorm = 1.5266, GNorm = 1.1854, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.427494
Epoch 65
Validation binary_cross_entropy = 0.429735
Epoch 66
Validation binary_cross_entropy = 0.430049
Epoch 67
Validation binary_cross_entropy = 0.431210
Epoch 68
Validation binary_cross_entropy = 0.432533
Epoch 69
Loss = 4.9493e-01, PNorm = 1.5320, GNorm = 0.5788, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.434117
Epoch 70
Validation binary_cross_entropy = 0.436663
Epoch 71
Validation binary_cross_entropy = 0.439142
Epoch 72
Validation binary_cross_entropy = 0.439633
Epoch 73
Validation binary_cross_entropy = 0.437655
Epoch 74
Loss = 4.2232e-01, PNorm = 1.5384, GNorm = 1.1864, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.435976
Epoch 75
Validation binary_cross_entropy = 0.433097
Epoch 76
Validation binary_cross_entropy = 0.430185
Epoch 77
Validation binary_cross_entropy = 0.426210
Epoch 78
Validation binary_cross_entropy = 0.421054
Epoch 79
Loss = 4.3537e-01, PNorm = 1.5445, GNorm = 0.6983, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.417651
Epoch 80
Validation binary_cross_entropy = 0.414185
Epoch 81
Validation binary_cross_entropy = 0.414865
Epoch 82
Validation binary_cross_entropy = 0.412955
Epoch 83
Validation binary_cross_entropy = 0.409919
Epoch 84
Loss = 4.5521e-01, PNorm = 1.5514, GNorm = 1.1302, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.408771
Epoch 85
Validation binary_cross_entropy = 0.407398
Epoch 86
Validation binary_cross_entropy = 0.406609
Epoch 87
Validation binary_cross_entropy = 0.405643
Epoch 88
Validation binary_cross_entropy = 0.404918
Epoch 89
Loss = 5.4990e-01, PNorm = 1.5591, GNorm = 1.3216, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.405481
Epoch 90
Validation binary_cross_entropy = 0.403842
Epoch 91
Validation binary_cross_entropy = 0.402280
Epoch 92
Validation binary_cross_entropy = 0.398922
Epoch 93
Validation binary_cross_entropy = 0.398332
Epoch 94
Loss = 3.6262e-01, PNorm = 1.5668, GNorm = 1.1220, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.402633
Epoch 95
Validation binary_cross_entropy = 0.406717
Epoch 96
Validation binary_cross_entropy = 0.413251
Epoch 97
Validation binary_cross_entropy = 0.417866
Epoch 98
Validation binary_cross_entropy = 0.416644
Epoch 99
Loss = 4.2034e-01, PNorm = 1.5747, GNorm = 1.0782, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.412400
Epoch 100
Validation binary_cross_entropy = 0.409940
Epoch 101
Validation binary_cross_entropy = 0.408200
Epoch 102
Validation binary_cross_entropy = 0.404099
Epoch 103
Validation binary_cross_entropy = 0.401122
Epoch 104
Loss = 4.5919e-01, PNorm = 1.5827, GNorm = 0.9742, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.396733
Epoch 105
Validation binary_cross_entropy = 0.391805
Epoch 106
Validation binary_cross_entropy = 0.386429
Epoch 107
Validation binary_cross_entropy = 0.380955
Epoch 108
Validation binary_cross_entropy = 0.378934
Epoch 109
Loss = 4.0132e-01, PNorm = 1.5911, GNorm = 0.7793, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.378906
Epoch 110
Validation binary_cross_entropy = 0.379389
Epoch 111
Validation binary_cross_entropy = 0.382374
Epoch 112
Validation binary_cross_entropy = 0.386542
Epoch 113
Validation binary_cross_entropy = 0.391528
Epoch 114
Loss = 4.8925e-01, PNorm = 1.5998, GNorm = 0.9256, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.396703
Epoch 115
Validation binary_cross_entropy = 0.397232
Epoch 116
Validation binary_cross_entropy = 0.396904
Epoch 117
Validation binary_cross_entropy = 0.393237
Epoch 118
Validation binary_cross_entropy = 0.391923
Epoch 119
Loss = 4.4421e-01, PNorm = 1.6089, GNorm = 0.7323, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.390508
Epoch 120
Validation binary_cross_entropy = 0.386247
Epoch 121
Validation binary_cross_entropy = 0.381739
Epoch 122
Validation binary_cross_entropy = 0.378805
Epoch 123
Validation binary_cross_entropy = 0.376434
Epoch 124
Loss = 4.3999e-01, PNorm = 1.6181, GNorm = 0.8244, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.374163
Epoch 125
Validation binary_cross_entropy = 0.375386
Epoch 126
Validation binary_cross_entropy = 0.378065
Epoch 127
Validation binary_cross_entropy = 0.381218
Epoch 128
Validation binary_cross_entropy = 0.385199
Epoch 129
Loss = 4.4655e-01, PNorm = 1.6276, GNorm = 1.5182, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.387564
Epoch 130
Validation binary_cross_entropy = 0.387948
Epoch 131
Validation binary_cross_entropy = 0.385636
Epoch 132
Validation binary_cross_entropy = 0.381428
Epoch 133
Validation binary_cross_entropy = 0.377100
Epoch 134
Loss = 4.5555e-01, PNorm = 1.6382, GNorm = 0.7754, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.374095
Epoch 135
Validation binary_cross_entropy = 0.370967
Epoch 136
Validation binary_cross_entropy = 0.368574
Epoch 137
Validation binary_cross_entropy = 0.369273
Epoch 138
Validation binary_cross_entropy = 0.366662
Epoch 139
Loss = 4.4002e-01, PNorm = 1.6480, GNorm = 1.0654, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.363575
Epoch 140
Validation binary_cross_entropy = 0.360718
Epoch 141
Validation binary_cross_entropy = 0.361976
Epoch 142
Validation binary_cross_entropy = 0.363589
Epoch 143
Validation binary_cross_entropy = 0.364966
Epoch 144
Loss = 3.9562e-01, PNorm = 1.6574, GNorm = 1.0818, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.368660
Epoch 145
Validation binary_cross_entropy = 0.370059
Epoch 146
Validation binary_cross_entropy = 0.372045
Epoch 147
Validation binary_cross_entropy = 0.373990
Epoch 148
Validation binary_cross_entropy = 0.371189
Epoch 149
Loss = 4.0191e-01, PNorm = 1.6673, GNorm = 0.6627, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.367782
Epoch 150
Validation binary_cross_entropy = 0.365258
Epoch 151
Validation binary_cross_entropy = 0.363514
Epoch 152
Validation binary_cross_entropy = 0.366456
Epoch 153
Validation binary_cross_entropy = 0.369342
Epoch 154
Loss = 3.9987e-01, PNorm = 1.6775, GNorm = 0.8806, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.372802
Epoch 155
Validation binary_cross_entropy = 0.375373
Epoch 156
Validation binary_cross_entropy = 0.378222
Epoch 157
Validation binary_cross_entropy = 0.381693
Epoch 158
Validation binary_cross_entropy = 0.383728
Epoch 159
Loss = 3.8424e-01, PNorm = 1.6883, GNorm = 1.1164, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.383911
Epoch 160
Validation binary_cross_entropy = 0.384615
Epoch 161
Validation binary_cross_entropy = 0.383513
Epoch 162
Validation binary_cross_entropy = 0.380722
Epoch 163
Validation binary_cross_entropy = 0.374290
Epoch 164
Loss = 3.9195e-01, PNorm = 1.7001, GNorm = 1.5055, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.366782
Epoch 165
Validation binary_cross_entropy = 0.361427
Epoch 166
Validation binary_cross_entropy = 0.356580
Epoch 167
Validation binary_cross_entropy = 0.353215
Epoch 168
Validation binary_cross_entropy = 0.355157
Epoch 169
Loss = 3.6651e-01, PNorm = 1.7108, GNorm = 0.8571, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.358583
Epoch 170
Validation binary_cross_entropy = 0.362124
Epoch 171
Validation binary_cross_entropy = 0.364933
Epoch 172
Validation binary_cross_entropy = 0.367885
Epoch 173
Validation binary_cross_entropy = 0.371585
Epoch 174
Loss = 4.2183e-01, PNorm = 1.7215, GNorm = 1.2017, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.373834
Epoch 175
Validation binary_cross_entropy = 0.371141
Epoch 176
Validation binary_cross_entropy = 0.370549
Epoch 177
Validation binary_cross_entropy = 0.367321
Epoch 178
Validation binary_cross_entropy = 0.363882
Epoch 179
Loss = 3.6317e-01, PNorm = 1.7327, GNorm = 0.9161, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.361760
Epoch 180
Validation binary_cross_entropy = 0.363989
Epoch 181
Validation binary_cross_entropy = 0.364700
Epoch 182
Validation binary_cross_entropy = 0.364014
Epoch 183
Validation binary_cross_entropy = 0.366158
Epoch 184
Loss = 3.1036e-01, PNorm = 1.7438, GNorm = 0.7183, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.370233
Epoch 185
Validation binary_cross_entropy = 0.374909
Epoch 186
Validation binary_cross_entropy = 0.377499
Epoch 187
Validation binary_cross_entropy = 0.376100
Epoch 188
Validation binary_cross_entropy = 0.371489
Epoch 189
Loss = 3.4999e-01, PNorm = 1.7555, GNorm = 0.7850, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.369389
Epoch 190
Validation binary_cross_entropy = 0.369627
Epoch 191
Validation binary_cross_entropy = 0.369467
Epoch 192
Validation binary_cross_entropy = 0.369185
Epoch 193
Validation binary_cross_entropy = 0.366595
Epoch 194
Loss = 3.5991e-01, PNorm = 1.7676, GNorm = 0.6494, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.364835
Epoch 195
Validation binary_cross_entropy = 0.362755
Epoch 196
Validation binary_cross_entropy = 0.361414
Epoch 197
Validation binary_cross_entropy = 0.360564
Epoch 198
Validation binary_cross_entropy = 0.358224
Epoch 199
Loss = 3.2629e-01, PNorm = 1.7791, GNorm = 0.6248, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.357775
Epoch 200
Validation binary_cross_entropy = 0.356444
Epoch 201
Validation binary_cross_entropy = 0.356379
Epoch 202
Validation binary_cross_entropy = 0.359511
Epoch 203
Validation binary_cross_entropy = 0.362203
Epoch 204
Loss = 3.1696e-01, PNorm = 1.7898, GNorm = 0.7753, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.366328
Epoch 205
Validation binary_cross_entropy = 0.368638
Epoch 206
Validation binary_cross_entropy = 0.366012
Epoch 207
Validation binary_cross_entropy = 0.362957
Epoch 208
Validation binary_cross_entropy = 0.359438
Epoch 209
Loss = 3.5783e-01, PNorm = 1.8004, GNorm = 0.8895, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.354581
Epoch 210
Validation binary_cross_entropy = 0.352929
Epoch 211
Validation binary_cross_entropy = 0.352921
Epoch 212
Validation binary_cross_entropy = 0.353136
Epoch 213
Validation binary_cross_entropy = 0.353639
Epoch 214
Loss = 3.4425e-01, PNorm = 1.8112, GNorm = 0.8568, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.357448
Epoch 215
Validation binary_cross_entropy = 0.359512
Epoch 216
Validation binary_cross_entropy = 0.362079
Epoch 217
Validation binary_cross_entropy = 0.363298
Epoch 218
Validation binary_cross_entropy = 0.364960
Epoch 219
Loss = 3.2393e-01, PNorm = 1.8220, GNorm = 0.7406, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.365972
Epoch 220
Validation binary_cross_entropy = 0.367517
Epoch 221
Validation binary_cross_entropy = 0.368742
Epoch 222
Validation binary_cross_entropy = 0.372987
Epoch 223
Validation binary_cross_entropy = 0.377068
Epoch 224
Loss = 2.9131e-01, PNorm = 1.8332, GNorm = 0.7483, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.380808
Epoch 225
Validation binary_cross_entropy = 0.380121
Epoch 226
Validation binary_cross_entropy = 0.377448
Epoch 227
Validation binary_cross_entropy = 0.374767
Epoch 228
Validation binary_cross_entropy = 0.367555
Epoch 229
Loss = 4.0536e-01, PNorm = 1.8452, GNorm = 1.1440, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.358634
Epoch 230
Validation binary_cross_entropy = 0.351468
Epoch 231
Validation binary_cross_entropy = 0.347703
Epoch 232
Validation binary_cross_entropy = 0.346023
Epoch 233
Validation binary_cross_entropy = 0.347109
Epoch 234
Loss = 3.4083e-01, PNorm = 1.8570, GNorm = 0.6814, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.349984
Epoch 235
Validation binary_cross_entropy = 0.352287
Epoch 236
Validation binary_cross_entropy = 0.352449
Epoch 237
Validation binary_cross_entropy = 0.352520
Epoch 238
Validation binary_cross_entropy = 0.354893
Epoch 239
Loss = 3.8484e-01, PNorm = 1.8679, GNorm = 1.2312, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.357860
Epoch 240
Validation binary_cross_entropy = 0.358399
Epoch 241
Validation binary_cross_entropy = 0.358121
Epoch 242
Validation binary_cross_entropy = 0.357700
Epoch 243
Validation binary_cross_entropy = 0.355875
Epoch 244
Loss = 3.2408e-01, PNorm = 1.8786, GNorm = 0.8066, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.355725
Epoch 245
Validation binary_cross_entropy = 0.353730
Epoch 246
Validation binary_cross_entropy = 0.352702
Epoch 247
Validation binary_cross_entropy = 0.352132
Epoch 248
Validation binary_cross_entropy = 0.352098
Epoch 249
Loss = 3.2419e-01, PNorm = 1.8898, GNorm = 1.2339, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.352531
Epoch 250
Validation binary_cross_entropy = 0.353410
Epoch 251
Validation binary_cross_entropy = 0.353183
Epoch 252
Validation binary_cross_entropy = 0.354403
Epoch 253
Validation binary_cross_entropy = 0.356066
Epoch 254
Loss = 3.6869e-01, PNorm = 1.9017, GNorm = 0.9273, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.355166
Epoch 255
Validation binary_cross_entropy = 0.355550
Epoch 256
Validation binary_cross_entropy = 0.354903
Epoch 257
Validation binary_cross_entropy = 0.351695
Epoch 258
Validation binary_cross_entropy = 0.349223
Epoch 259
Loss = 3.5233e-01, PNorm = 1.9143, GNorm = 0.7268, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.348020
Epoch 260
Validation binary_cross_entropy = 0.346520
Epoch 261
Validation binary_cross_entropy = 0.345238
Epoch 262
Validation binary_cross_entropy = 0.344637
Epoch 263
Validation binary_cross_entropy = 0.346142
Epoch 264
Loss = 3.3567e-01, PNorm = 1.9257, GNorm = 0.7189, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.347288
Epoch 265
Validation binary_cross_entropy = 0.348902
Epoch 266
Validation binary_cross_entropy = 0.350167
Epoch 267
Validation binary_cross_entropy = 0.349822
Epoch 268
Validation binary_cross_entropy = 0.349149
Epoch 269
Loss = 3.4162e-01, PNorm = 1.9366, GNorm = 0.4678, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.349110
Epoch 270
Validation binary_cross_entropy = 0.349240
Epoch 271
Validation binary_cross_entropy = 0.350666
Epoch 272
Validation binary_cross_entropy = 0.351834
Epoch 273
Validation binary_cross_entropy = 0.352030
Epoch 274
Loss = 2.8147e-01, PNorm = 1.9477, GNorm = 0.8937, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.353916
Epoch 275
Validation binary_cross_entropy = 0.356266
Epoch 276
Validation binary_cross_entropy = 0.359036
Epoch 277
Validation binary_cross_entropy = 0.362261
Epoch 278
Validation binary_cross_entropy = 0.365493
Epoch 279
Loss = 2.7955e-01, PNorm = 1.9590, GNorm = 1.0253, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.369290
Epoch 280
Validation binary_cross_entropy = 0.369780
Epoch 281
Validation binary_cross_entropy = 0.366117
Epoch 282
Validation binary_cross_entropy = 0.363783
Epoch 283
Validation binary_cross_entropy = 0.362534
Epoch 284
Loss = 3.7545e-01, PNorm = 1.9701, GNorm = 0.8918, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.359150
Epoch 285
Validation binary_cross_entropy = 0.356814
Epoch 286
Validation binary_cross_entropy = 0.354490
Epoch 287
Validation binary_cross_entropy = 0.351575
Epoch 288
Validation binary_cross_entropy = 0.348241
Epoch 289
Loss = 3.0325e-01, PNorm = 1.9812, GNorm = 0.7535, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.347245
Epoch 290
Validation binary_cross_entropy = 0.346354
Epoch 291
Validation binary_cross_entropy = 0.345737
Epoch 292
Validation binary_cross_entropy = 0.347572
Epoch 293
Validation binary_cross_entropy = 0.349176
Epoch 294
Loss = 2.9477e-01, PNorm = 1.9920, GNorm = 1.0599, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.351829
Epoch 295
Validation binary_cross_entropy = 0.355888
Epoch 296
Validation binary_cross_entropy = 0.358784
Epoch 297
Validation binary_cross_entropy = 0.360536
Epoch 298
Validation binary_cross_entropy = 0.360943
Epoch 299
Loss = 3.7743e-01, PNorm = 2.0035, GNorm = 0.8971, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.358237
Model 0 best validation binary_cross_entropy = 0.344637 on epoch 262
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.236175
Ensemble test binary_cross_entropy = 0.236175
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.186701
Epoch 1
Validation binary_cross_entropy = 2.114250
Epoch 2
Validation binary_cross_entropy = 2.017860
Epoch 3
Validation binary_cross_entropy = 1.899331
Epoch 4
Loss = 1.3104e+00, PNorm = 1.5130, GNorm = 4.1135, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.763779
Epoch 5
Validation binary_cross_entropy = 1.615140
Epoch 6
Validation binary_cross_entropy = 1.454080
Epoch 7
Validation binary_cross_entropy = 1.287860
Epoch 8
Validation binary_cross_entropy = 1.127278
Epoch 9
Loss = 9.5873e-01, PNorm = 1.5064, GNorm = 3.9942, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.988095
Epoch 10
Validation binary_cross_entropy = 0.876117
Epoch 11
Validation binary_cross_entropy = 0.786749
Epoch 12
Validation binary_cross_entropy = 0.715598
Epoch 13
Validation binary_cross_entropy = 0.663571
Epoch 14
Loss = 8.2686e-01, PNorm = 1.5043, GNorm = 2.5757, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.621433
Epoch 15
Validation binary_cross_entropy = 0.590138
Epoch 16
Validation binary_cross_entropy = 0.567047
Epoch 17
Validation binary_cross_entropy = 0.550894
Epoch 18
Validation binary_cross_entropy = 0.538532
Epoch 19
Loss = 6.3290e-01, PNorm = 1.5036, GNorm = 1.7087, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.532158
Epoch 20
Validation binary_cross_entropy = 0.529886
Epoch 21
Validation binary_cross_entropy = 0.529860
Epoch 22
Validation binary_cross_entropy = 0.530733
Epoch 23
Validation binary_cross_entropy = 0.529392
Epoch 24
Loss = 6.5397e-01, PNorm = 1.5039, GNorm = 1.6777, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.525201
Epoch 25
Validation binary_cross_entropy = 0.518982
Epoch 26
Validation binary_cross_entropy = 0.513965
Epoch 27
Validation binary_cross_entropy = 0.511821
Epoch 28
Validation binary_cross_entropy = 0.509297
Epoch 29
Loss = 6.1142e-01, PNorm = 1.5043, GNorm = 1.4626, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.506686
Epoch 30
Validation binary_cross_entropy = 0.504364
Epoch 31
Validation binary_cross_entropy = 0.501196
Epoch 32
Validation binary_cross_entropy = 0.496216
Epoch 33
Validation binary_cross_entropy = 0.492073
Epoch 34
Loss = 5.3821e-01, PNorm = 1.5057, GNorm = 1.0131, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.488517
Epoch 35
Validation binary_cross_entropy = 0.488368
Epoch 36
Validation binary_cross_entropy = 0.486198
Epoch 37
Validation binary_cross_entropy = 0.483727
Epoch 38
Validation binary_cross_entropy = 0.482217
Epoch 39
Loss = 5.9066e-01, PNorm = 1.5077, GNorm = 1.6961, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.478438
Epoch 40
Validation binary_cross_entropy = 0.476606
Epoch 41
Validation binary_cross_entropy = 0.477475
Epoch 42
Validation binary_cross_entropy = 0.479989
Epoch 43
Validation binary_cross_entropy = 0.481677
Epoch 44
Loss = 4.8075e-01, PNorm = 1.5097, GNorm = 0.8381, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.483506
Epoch 45
Validation binary_cross_entropy = 0.484180
Epoch 46
Validation binary_cross_entropy = 0.483693
Epoch 47
Validation binary_cross_entropy = 0.479768
Epoch 48
Validation binary_cross_entropy = 0.473373
Epoch 49
Loss = 5.6531e-01, PNorm = 1.5127, GNorm = 0.8454, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.465073
Epoch 50
Validation binary_cross_entropy = 0.459134
Epoch 51
Validation binary_cross_entropy = 0.453497
Epoch 52
Validation binary_cross_entropy = 0.447356
Epoch 53
Validation binary_cross_entropy = 0.441801
Epoch 54
Loss = 5.0894e-01, PNorm = 1.5166, GNorm = 1.0468, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.438715
Epoch 55
Validation binary_cross_entropy = 0.435001
Epoch 56
Validation binary_cross_entropy = 0.432536
Epoch 57
Validation binary_cross_entropy = 0.430774
Epoch 58
Validation binary_cross_entropy = 0.431882
Epoch 59
Loss = 5.4976e-01, PNorm = 1.5207, GNorm = 1.9760, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.432588
Epoch 60
Validation binary_cross_entropy = 0.434076
Epoch 61
Validation binary_cross_entropy = 0.435014
Epoch 62
Validation binary_cross_entropy = 0.433726
Epoch 63
Validation binary_cross_entropy = 0.432277
Epoch 64
Loss = 5.0069e-01, PNorm = 1.5252, GNorm = 1.0406, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.432239
Epoch 65
Validation binary_cross_entropy = 0.435094
Epoch 66
Validation binary_cross_entropy = 0.436305
Epoch 67
Validation binary_cross_entropy = 0.432537
Epoch 68
Validation binary_cross_entropy = 0.429809
Epoch 69
Loss = 4.7645e-01, PNorm = 1.5316, GNorm = 1.1813, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.428614
Epoch 70
Validation binary_cross_entropy = 0.426046
Epoch 71
Validation binary_cross_entropy = 0.425967
Epoch 72
Validation binary_cross_entropy = 0.425515
Epoch 73
Validation binary_cross_entropy = 0.424378
Epoch 74
Loss = 4.9889e-01, PNorm = 1.5382, GNorm = 0.8743, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.423597
Epoch 75
Validation binary_cross_entropy = 0.419419
Epoch 76
Validation binary_cross_entropy = 0.415466
Epoch 77
Validation binary_cross_entropy = 0.411682
Epoch 78
Validation binary_cross_entropy = 0.410532
Epoch 79
Loss = 4.6313e-01, PNorm = 1.5456, GNorm = 0.8109, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.410235
Epoch 80
Validation binary_cross_entropy = 0.411375
Epoch 81
Validation binary_cross_entropy = 0.412971
Epoch 82
Validation binary_cross_entropy = 0.413615
Epoch 83
Validation binary_cross_entropy = 0.413465
Epoch 84
Loss = 4.8117e-01, PNorm = 1.5526, GNorm = 0.9184, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.410529
Epoch 85
Validation binary_cross_entropy = 0.406511
Epoch 86
Validation binary_cross_entropy = 0.405915
Epoch 87
Validation binary_cross_entropy = 0.405874
Epoch 88
Validation binary_cross_entropy = 0.407292
Epoch 89
Loss = 4.0903e-01, PNorm = 1.5602, GNorm = 0.6845, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.409122
Epoch 90
Validation binary_cross_entropy = 0.409671
Epoch 91
Validation binary_cross_entropy = 0.411001
Epoch 92
Validation binary_cross_entropy = 0.413094
Epoch 93
Validation binary_cross_entropy = 0.415821
Epoch 94
Loss = 4.4354e-01, PNorm = 1.5689, GNorm = 1.0579, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.420195
Epoch 95
Validation binary_cross_entropy = 0.422876
Epoch 96
Validation binary_cross_entropy = 0.425323
Epoch 97
Validation binary_cross_entropy = 0.424684
Epoch 98
Validation binary_cross_entropy = 0.423020
Epoch 99
Loss = 4.1366e-01, PNorm = 1.5781, GNorm = 1.1144, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.417057
Epoch 100
Validation binary_cross_entropy = 0.414730
Epoch 101
Validation binary_cross_entropy = 0.412224
Epoch 102
Validation binary_cross_entropy = 0.407189
Epoch 103
Validation binary_cross_entropy = 0.403579
Epoch 104
Loss = 4.1785e-01, PNorm = 1.5879, GNorm = 1.2913, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.401407
Epoch 105
Validation binary_cross_entropy = 0.398668
Epoch 106
Validation binary_cross_entropy = 0.396399
Epoch 107
Validation binary_cross_entropy = 0.396314
Epoch 108
Validation binary_cross_entropy = 0.393113
Epoch 109
Loss = 4.1326e-01, PNorm = 1.5972, GNorm = 0.7910, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.391254
Epoch 110
Validation binary_cross_entropy = 0.391815
Epoch 111
Validation binary_cross_entropy = 0.393393
Epoch 112
Validation binary_cross_entropy = 0.392138
Epoch 113
Validation binary_cross_entropy = 0.392323
Epoch 114
Loss = 4.0856e-01, PNorm = 1.6062, GNorm = 0.9532, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.391539
Epoch 115
Validation binary_cross_entropy = 0.391377
Epoch 116
Validation binary_cross_entropy = 0.390888
Epoch 117
Validation binary_cross_entropy = 0.387748
Epoch 118
Validation binary_cross_entropy = 0.384449
Epoch 119
Loss = 4.9243e-01, PNorm = 1.6160, GNorm = 0.7048, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.380131
Epoch 120
Validation binary_cross_entropy = 0.377870
Epoch 121
Validation binary_cross_entropy = 0.378623
Epoch 122
Validation binary_cross_entropy = 0.380346
Epoch 123
Validation binary_cross_entropy = 0.381853
Epoch 124
Loss = 3.8125e-01, PNorm = 1.6267, GNorm = 0.8530, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.386517
Epoch 125
Validation binary_cross_entropy = 0.393106
Epoch 126
Validation binary_cross_entropy = 0.396516
Epoch 127
Validation binary_cross_entropy = 0.399695
Epoch 128
Validation binary_cross_entropy = 0.399738
Epoch 129
Loss = 3.9280e-01, PNorm = 1.6372, GNorm = 0.6724, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.400688
Epoch 130
Validation binary_cross_entropy = 0.398895
Epoch 131
Validation binary_cross_entropy = 0.393264
Epoch 132
Validation binary_cross_entropy = 0.389751
Epoch 133
Validation binary_cross_entropy = 0.382846
Epoch 134
Loss = 3.9650e-01, PNorm = 1.6478, GNorm = 0.9307, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.377399
Epoch 135
Validation binary_cross_entropy = 0.373909
Epoch 136
Validation binary_cross_entropy = 0.371332
Epoch 137
Validation binary_cross_entropy = 0.367470
Epoch 138
Validation binary_cross_entropy = 0.367066
Epoch 139
Loss = 4.2974e-01, PNorm = 1.6582, GNorm = 0.6643, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.368077
Epoch 140
Validation binary_cross_entropy = 0.369411
Epoch 141
Validation binary_cross_entropy = 0.370494
Epoch 142
Validation binary_cross_entropy = 0.375746
Epoch 143
Validation binary_cross_entropy = 0.379544
Epoch 144
Loss = 3.7665e-01, PNorm = 1.6700, GNorm = 0.7484, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.384145
Epoch 145
Validation binary_cross_entropy = 0.384234
Epoch 146
Validation binary_cross_entropy = 0.378848
Epoch 147
Validation binary_cross_entropy = 0.376299
Epoch 148
Validation binary_cross_entropy = 0.372600
Epoch 149
Loss = 4.5364e-01, PNorm = 1.6812, GNorm = 1.4068, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.367590
Epoch 150
Validation binary_cross_entropy = 0.365437
Epoch 151
Validation binary_cross_entropy = 0.366501
Epoch 152
Validation binary_cross_entropy = 0.368832
Epoch 153
Validation binary_cross_entropy = 0.368388
Epoch 154
Loss = 3.8694e-01, PNorm = 1.6914, GNorm = 0.7835, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.368920
Epoch 155
Validation binary_cross_entropy = 0.369120
Epoch 156
Validation binary_cross_entropy = 0.368521
Epoch 157
Validation binary_cross_entropy = 0.367820
Epoch 158
Validation binary_cross_entropy = 0.370541
Epoch 159
Loss = 3.6643e-01, PNorm = 1.7025, GNorm = 0.6299, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.374771
Epoch 160
Validation binary_cross_entropy = 0.379960
Epoch 161
Validation binary_cross_entropy = 0.382382
Epoch 162
Validation binary_cross_entropy = 0.383839
Epoch 163
Validation binary_cross_entropy = 0.382316
Epoch 164
Loss = 3.8233e-01, PNorm = 1.7136, GNorm = 0.9453, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.377413
Epoch 165
Validation binary_cross_entropy = 0.374355
Epoch 166
Validation binary_cross_entropy = 0.371388
Epoch 167
Validation binary_cross_entropy = 0.371226
Epoch 168
Validation binary_cross_entropy = 0.373652
Epoch 169
Loss = 3.6215e-01, PNorm = 1.7243, GNorm = 0.8127, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.375647
Epoch 170
Validation binary_cross_entropy = 0.376795
Epoch 171
Validation binary_cross_entropy = 0.375355
Epoch 172
Validation binary_cross_entropy = 0.374311
Epoch 173
Validation binary_cross_entropy = 0.375103
Epoch 174
Loss = 3.8155e-01, PNorm = 1.7352, GNorm = 0.8323, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.374846
Epoch 175
Validation binary_cross_entropy = 0.375789
Epoch 176
Validation binary_cross_entropy = 0.377209
Epoch 177
Validation binary_cross_entropy = 0.376912
Epoch 178
Validation binary_cross_entropy = 0.377496
Epoch 179
Loss = 3.5375e-01, PNorm = 1.7466, GNorm = 0.7475, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.379239
Epoch 180
Validation binary_cross_entropy = 0.379765
Epoch 181
Validation binary_cross_entropy = 0.380779
Epoch 182
Validation binary_cross_entropy = 0.379236
Epoch 183
Validation binary_cross_entropy = 0.374701
Epoch 184
Loss = 3.8543e-01, PNorm = 1.7589, GNorm = 0.8110, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.369737
Epoch 185
Validation binary_cross_entropy = 0.365403
Epoch 186
Validation binary_cross_entropy = 0.361886
Epoch 187
Validation binary_cross_entropy = 0.358626
Epoch 188
Validation binary_cross_entropy = 0.357188
Epoch 189
Loss = 4.0632e-01, PNorm = 1.7711, GNorm = 0.9502, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.356366
Epoch 190
Validation binary_cross_entropy = 0.357326
Epoch 191
Validation binary_cross_entropy = 0.358176
Epoch 192
Validation binary_cross_entropy = 0.359775
Epoch 193
Validation binary_cross_entropy = 0.360715
Epoch 194
Loss = 4.1635e-01, PNorm = 1.7825, GNorm = 1.2271, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.358325
Epoch 195
Validation binary_cross_entropy = 0.357660
Epoch 196
Validation binary_cross_entropy = 0.359182
Epoch 197
Validation binary_cross_entropy = 0.360231
Epoch 198
Validation binary_cross_entropy = 0.360915
Epoch 199
Loss = 3.5300e-01, PNorm = 1.7935, GNorm = 0.5601, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.364150
Epoch 200
Validation binary_cross_entropy = 0.367720
Epoch 201
Validation binary_cross_entropy = 0.372345
Epoch 202
Validation binary_cross_entropy = 0.374009
Epoch 203
Validation binary_cross_entropy = 0.375484
Epoch 204
Loss = 3.0819e-01, PNorm = 1.8043, GNorm = 0.7295, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.378242
Epoch 205
Validation binary_cross_entropy = 0.379878
Epoch 206
Validation binary_cross_entropy = 0.380514
Epoch 207
Validation binary_cross_entropy = 0.378863
Epoch 208
Validation binary_cross_entropy = 0.378105
Epoch 209
Loss = 3.8198e-01, PNorm = 1.8163, GNorm = 0.6392, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.375167
Epoch 210
Validation binary_cross_entropy = 0.373257
Epoch 211
Validation binary_cross_entropy = 0.369906
Epoch 212
Validation binary_cross_entropy = 0.365671
Epoch 213
Validation binary_cross_entropy = 0.362782
Epoch 214
Loss = 3.9553e-01, PNorm = 1.8280, GNorm = 1.1864, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.360195
Epoch 215
Validation binary_cross_entropy = 0.356813
Epoch 216
Validation binary_cross_entropy = 0.354061
Epoch 217
Validation binary_cross_entropy = 0.352303
Epoch 218
Validation binary_cross_entropy = 0.352315
Epoch 219
Loss = 3.6127e-01, PNorm = 1.8392, GNorm = 0.5839, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.354326
Epoch 220
Validation binary_cross_entropy = 0.357849
Epoch 221
Validation binary_cross_entropy = 0.360658
Epoch 222
Validation binary_cross_entropy = 0.364081
Epoch 223
Validation binary_cross_entropy = 0.367794
Epoch 224
Loss = 3.4037e-01, PNorm = 1.8506, GNorm = 0.6261, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.370200
Epoch 225
Validation binary_cross_entropy = 0.371465
Epoch 226
Validation binary_cross_entropy = 0.372886
Epoch 227
Validation binary_cross_entropy = 0.375560
Epoch 228
Validation binary_cross_entropy = 0.377771
Epoch 229
Loss = 3.0420e-01, PNorm = 1.8627, GNorm = 0.7712, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.379825
Epoch 230
Validation binary_cross_entropy = 0.380337
Epoch 231
Validation binary_cross_entropy = 0.379030
Epoch 232
Validation binary_cross_entropy = 0.376923
Epoch 233
Validation binary_cross_entropy = 0.376314
Epoch 234
Loss = 3.1726e-01, PNorm = 1.8754, GNorm = 0.7489, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.376005
Epoch 235
Validation binary_cross_entropy = 0.374455
Epoch 236
Validation binary_cross_entropy = 0.372838
Epoch 237
Validation binary_cross_entropy = 0.372866
Epoch 238
Validation binary_cross_entropy = 0.371563
Epoch 239
Loss = 3.3555e-01, PNorm = 1.8876, GNorm = 0.5789, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.371080
Epoch 240
Validation binary_cross_entropy = 0.369681
Epoch 241
Validation binary_cross_entropy = 0.367929
Epoch 242
Validation binary_cross_entropy = 0.364632
Epoch 243
Validation binary_cross_entropy = 0.361104
Epoch 244
Loss = 3.3589e-01, PNorm = 1.8994, GNorm = 0.8370, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.359027
Epoch 245
Validation binary_cross_entropy = 0.359112
Epoch 246
Validation binary_cross_entropy = 0.360716
Epoch 247
Validation binary_cross_entropy = 0.361350
Epoch 248
Validation binary_cross_entropy = 0.361668
Epoch 249
Loss = 3.7360e-01, PNorm = 1.9114, GNorm = 1.1957, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.361679
Epoch 250
Validation binary_cross_entropy = 0.360770
Epoch 251
Validation binary_cross_entropy = 0.361403
Epoch 252
Validation binary_cross_entropy = 0.362343
Epoch 253
Validation binary_cross_entropy = 0.362212
Epoch 254
Loss = 3.3106e-01, PNorm = 1.9231, GNorm = 1.0265, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.363748
Epoch 255
Validation binary_cross_entropy = 0.365754
Epoch 256
Validation binary_cross_entropy = 0.366282
Epoch 257
Validation binary_cross_entropy = 0.366434
Epoch 258
Validation binary_cross_entropy = 0.367115
Epoch 259
Loss = 3.6407e-01, PNorm = 1.9348, GNorm = 0.6665, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.367833
Epoch 260
Validation binary_cross_entropy = 0.366619
Epoch 261
Validation binary_cross_entropy = 0.366406
Epoch 262
Validation binary_cross_entropy = 0.365636
Epoch 263
Validation binary_cross_entropy = 0.365416
Epoch 264
Loss = 2.7892e-01, PNorm = 1.9474, GNorm = 1.0176, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.365120
Epoch 265
Validation binary_cross_entropy = 0.367122
Epoch 266
Validation binary_cross_entropy = 0.368046
Epoch 267
Validation binary_cross_entropy = 0.367907
Epoch 268
Validation binary_cross_entropy = 0.366538
Epoch 269
Loss = 4.1051e-01, PNorm = 1.9598, GNorm = 2.5869, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.362263
Epoch 270
Validation binary_cross_entropy = 0.355918
Epoch 271
Validation binary_cross_entropy = 0.349175
Epoch 272
Validation binary_cross_entropy = 0.344563
Epoch 273
Validation binary_cross_entropy = 0.341167
Epoch 274
Loss = 2.9673e-01, PNorm = 1.9716, GNorm = 0.9735, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.339883
Epoch 275
Validation binary_cross_entropy = 0.341184
Epoch 276
Validation binary_cross_entropy = 0.341827
Epoch 277
Validation binary_cross_entropy = 0.343828
Epoch 278
Validation binary_cross_entropy = 0.347106
Epoch 279
Loss = 3.1206e-01, PNorm = 1.9824, GNorm = 0.8507, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.351187
Epoch 280
Validation binary_cross_entropy = 0.354785
Epoch 281
Validation binary_cross_entropy = 0.357592
Epoch 282
Validation binary_cross_entropy = 0.360875
Epoch 283
Validation binary_cross_entropy = 0.364104
Epoch 284
Loss = 3.0127e-01, PNorm = 1.9935, GNorm = 1.2630, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.365770
Epoch 285
Validation binary_cross_entropy = 0.365081
Epoch 286
Validation binary_cross_entropy = 0.363423
Epoch 287
Validation binary_cross_entropy = 0.361081
Epoch 288
Validation binary_cross_entropy = 0.356635
Epoch 289
Loss = 3.0938e-01, PNorm = 2.0048, GNorm = 0.8746, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.354378
Epoch 290
Validation binary_cross_entropy = 0.352475
Epoch 291
Validation binary_cross_entropy = 0.350810
Epoch 292
Validation binary_cross_entropy = 0.350957
Epoch 293
Validation binary_cross_entropy = 0.351079
Epoch 294
Loss = 3.5717e-01, PNorm = 2.0154, GNorm = 0.8856, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.350190
Epoch 295
Validation binary_cross_entropy = 0.348801
Epoch 296
Validation binary_cross_entropy = 0.347521
Epoch 297
Validation binary_cross_entropy = 0.346905
Epoch 298
Validation binary_cross_entropy = 0.346596
Epoch 299
Loss = 2.7581e-01, PNorm = 2.0260, GNorm = 0.7288, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.348428
Model 0 best validation binary_cross_entropy = 0.339883 on epoch 274
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.225661
Ensemble test binary_cross_entropy = 0.225661
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.186913
Epoch 1
Validation binary_cross_entropy = 2.116296
Epoch 2
Validation binary_cross_entropy = 2.025355
Epoch 3
Validation binary_cross_entropy = 1.909112
Epoch 4
Loss = 1.4180e+00, PNorm = 1.5118, GNorm = 5.2624, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.773251
Epoch 5
Validation binary_cross_entropy = 1.625510
Epoch 6
Validation binary_cross_entropy = 1.469436
Epoch 7
Validation binary_cross_entropy = 1.308399
Epoch 8
Validation binary_cross_entropy = 1.154745
Epoch 9
Loss = 8.6928e-01, PNorm = 1.5065, GNorm = 3.8791, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.020329
Epoch 10
Validation binary_cross_entropy = 0.910973
Epoch 11
Validation binary_cross_entropy = 0.815380
Epoch 12
Validation binary_cross_entropy = 0.736384
Epoch 13
Validation binary_cross_entropy = 0.673149
Epoch 14
Loss = 7.7863e-01, PNorm = 1.5045, GNorm = 2.0859, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.623077
Epoch 15
Validation binary_cross_entropy = 0.586505
Epoch 16
Validation binary_cross_entropy = 0.560339
Epoch 17
Validation binary_cross_entropy = 0.539923
Epoch 18
Validation binary_cross_entropy = 0.526796
Epoch 19
Loss = 6.2351e-01, PNorm = 1.5033, GNorm = 2.3100, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.520321
Epoch 20
Validation binary_cross_entropy = 0.518587
Epoch 21
Validation binary_cross_entropy = 0.520120
Epoch 22
Validation binary_cross_entropy = 0.523096
Epoch 23
Validation binary_cross_entropy = 0.527736
Epoch 24
Loss = 6.0294e-01, PNorm = 1.5023, GNorm = 1.3304, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.535330
Epoch 25
Validation binary_cross_entropy = 0.540274
Epoch 26
Validation binary_cross_entropy = 0.542960
Epoch 27
Validation binary_cross_entropy = 0.542936
Epoch 28
Validation binary_cross_entropy = 0.539544
Epoch 29
Loss = 6.2990e-01, PNorm = 1.5023, GNorm = 0.8160, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.535232
Epoch 30
Validation binary_cross_entropy = 0.528856
Epoch 31
Validation binary_cross_entropy = 0.521696
Epoch 32
Validation binary_cross_entropy = 0.512650
Epoch 33
Validation binary_cross_entropy = 0.504045
Epoch 34
Loss = 5.4978e-01, PNorm = 1.5030, GNorm = 1.1049, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.497161
Epoch 35
Validation binary_cross_entropy = 0.492126
Epoch 36
Validation binary_cross_entropy = 0.488645
Epoch 37
Validation binary_cross_entropy = 0.485404
Epoch 38
Validation binary_cross_entropy = 0.482510
Epoch 39
Loss = 6.1233e-01, PNorm = 1.5042, GNorm = 1.1719, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.479335
Epoch 40
Validation binary_cross_entropy = 0.479338
Epoch 41
Validation binary_cross_entropy = 0.475394
Epoch 42
Validation binary_cross_entropy = 0.469222
Epoch 43
Validation binary_cross_entropy = 0.465746
Epoch 44
Loss = 5.7779e-01, PNorm = 1.5058, GNorm = 1.3192, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.462633
Epoch 45
Validation binary_cross_entropy = 0.461063
Epoch 46
Validation binary_cross_entropy = 0.458269
Epoch 47
Validation binary_cross_entropy = 0.456469
Epoch 48
Validation binary_cross_entropy = 0.456240
Epoch 49
Loss = 5.2033e-01, PNorm = 1.5085, GNorm = 0.8418, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.457087
Epoch 50
Validation binary_cross_entropy = 0.459224
Epoch 51
Validation binary_cross_entropy = 0.460325
Epoch 52
Validation binary_cross_entropy = 0.459155
Epoch 53
Validation binary_cross_entropy = 0.457748
Epoch 54
Loss = 5.5428e-01, PNorm = 1.5111, GNorm = 1.2972, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.454354
Epoch 55
Validation binary_cross_entropy = 0.448858
Epoch 56
Validation binary_cross_entropy = 0.445771
Epoch 57
Validation binary_cross_entropy = 0.444312
Epoch 58
Validation binary_cross_entropy = 0.442860
Epoch 59
Loss = 4.9949e-01, PNorm = 1.5149, GNorm = 0.9059, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.441894
Epoch 60
Validation binary_cross_entropy = 0.441112
Epoch 61
Validation binary_cross_entropy = 0.441879
Epoch 62
Validation binary_cross_entropy = 0.442844
Epoch 63
Validation binary_cross_entropy = 0.442328
Epoch 64
Loss = 4.8065e-01, PNorm = 1.5196, GNorm = 0.7779, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.442496
Epoch 65
Validation binary_cross_entropy = 0.442798
Epoch 66
Validation binary_cross_entropy = 0.446492
Epoch 67
Validation binary_cross_entropy = 0.451172
Epoch 68
Validation binary_cross_entropy = 0.451385
Epoch 69
Loss = 4.6098e-01, PNorm = 1.5249, GNorm = 1.0312, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.449005
Epoch 70
Validation binary_cross_entropy = 0.446627
Epoch 71
Validation binary_cross_entropy = 0.444032
Epoch 72
Validation binary_cross_entropy = 0.439994
Epoch 73
Validation binary_cross_entropy = 0.435506
Epoch 74
Loss = 5.2565e-01, PNorm = 1.5312, GNorm = 0.9534, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.431004
Epoch 75
Validation binary_cross_entropy = 0.425291
Epoch 76
Validation binary_cross_entropy = 0.421314
Epoch 77
Validation binary_cross_entropy = 0.419398
Epoch 78
Validation binary_cross_entropy = 0.418790
Epoch 79
Loss = 4.4831e-01, PNorm = 1.5389, GNorm = 0.9061, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.420067
Epoch 80
Validation binary_cross_entropy = 0.422263
Epoch 81
Validation binary_cross_entropy = 0.422553
Epoch 82
Validation binary_cross_entropy = 0.417693
Epoch 83
Validation binary_cross_entropy = 0.410725
Epoch 84
Loss = 4.5803e-01, PNorm = 1.5459, GNorm = 1.1383, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.403830
Epoch 85
Validation binary_cross_entropy = 0.396759
Epoch 86
Validation binary_cross_entropy = 0.392789
Epoch 87
Validation binary_cross_entropy = 0.390757
Epoch 88
Validation binary_cross_entropy = 0.392001
Epoch 89
Loss = 4.5383e-01, PNorm = 1.5531, GNorm = 0.8531, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.395044
Epoch 90
Validation binary_cross_entropy = 0.397421
Epoch 91
Validation binary_cross_entropy = 0.400029
Epoch 92
Validation binary_cross_entropy = 0.403431
Epoch 93
Validation binary_cross_entropy = 0.407478
Epoch 94
Loss = 5.1886e-01, PNorm = 1.5610, GNorm = 1.4418, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.407161
Epoch 95
Validation binary_cross_entropy = 0.403969
Epoch 96
Validation binary_cross_entropy = 0.400885
Epoch 97
Validation binary_cross_entropy = 0.398198
Epoch 98
Validation binary_cross_entropy = 0.396596
Epoch 99
Loss = 4.0547e-01, PNorm = 1.5690, GNorm = 1.1357, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.395591
Epoch 100
Validation binary_cross_entropy = 0.393432
Epoch 101
Validation binary_cross_entropy = 0.391939
Epoch 102
Validation binary_cross_entropy = 0.391488
Epoch 103
Validation binary_cross_entropy = 0.391237
Epoch 104
Loss = 5.0373e-01, PNorm = 1.5774, GNorm = 1.3508, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.389477
Epoch 105
Validation binary_cross_entropy = 0.389109
Epoch 106
Validation binary_cross_entropy = 0.388618
Epoch 107
Validation binary_cross_entropy = 0.390476
Epoch 108
Validation binary_cross_entropy = 0.394256
Epoch 109
Loss = 4.2061e-01, PNorm = 1.5848, GNorm = 1.3210, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.397339
Epoch 110
Validation binary_cross_entropy = 0.399751
Epoch 111
Validation binary_cross_entropy = 0.401040
Epoch 112
Validation binary_cross_entropy = 0.397887
Epoch 113
Validation binary_cross_entropy = 0.392911
Epoch 114
Loss = 4.1115e-01, PNorm = 1.5937, GNorm = 0.8329, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.390058
Epoch 115
Validation binary_cross_entropy = 0.389272
Epoch 116
Validation binary_cross_entropy = 0.390622
Epoch 117
Validation binary_cross_entropy = 0.390296
Epoch 118
Validation binary_cross_entropy = 0.391857
Epoch 119
Loss = 3.8671e-01, PNorm = 1.6026, GNorm = 0.7640, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.394019
Epoch 120
Validation binary_cross_entropy = 0.395248
Epoch 121
Validation binary_cross_entropy = 0.395159
Epoch 122
Validation binary_cross_entropy = 0.395525
Epoch 123
Validation binary_cross_entropy = 0.396705
Epoch 124
Loss = 4.2747e-01, PNorm = 1.6126, GNorm = 0.7719, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.398064
Epoch 125
Validation binary_cross_entropy = 0.398536
Epoch 126
Validation binary_cross_entropy = 0.398881
Epoch 127
Validation binary_cross_entropy = 0.397759
Epoch 128
Validation binary_cross_entropy = 0.397963
Epoch 129
Loss = 4.1503e-01, PNorm = 1.6222, GNorm = 0.7374, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.396944
Epoch 130
Validation binary_cross_entropy = 0.393882
Epoch 131
Validation binary_cross_entropy = 0.390796
Epoch 132
Validation binary_cross_entropy = 0.384496
Epoch 133
Validation binary_cross_entropy = 0.381241
Epoch 134
Loss = 3.7582e-01, PNorm = 1.6323, GNorm = 0.9040, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.378751
Epoch 135
Validation binary_cross_entropy = 0.378574
Epoch 136
Validation binary_cross_entropy = 0.378610
Epoch 137
Validation binary_cross_entropy = 0.379971
Epoch 138
Validation binary_cross_entropy = 0.379544
Epoch 139
Loss = 3.8799e-01, PNorm = 1.6432, GNorm = 0.8245, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.378075
Epoch 140
Validation binary_cross_entropy = 0.378848
Epoch 141
Validation binary_cross_entropy = 0.379218
Epoch 142
Validation binary_cross_entropy = 0.381314
Epoch 143
Validation binary_cross_entropy = 0.381161
Epoch 144
Loss = 4.8035e-01, PNorm = 1.6530, GNorm = 1.3475, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.377223
Epoch 145
Validation binary_cross_entropy = 0.371059
Epoch 146
Validation binary_cross_entropy = 0.368726
Epoch 147
Validation binary_cross_entropy = 0.365737
Epoch 148
Validation binary_cross_entropy = 0.363333
Epoch 149
Loss = 4.9133e-01, PNorm = 1.6628, GNorm = 0.9481, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.361710
Epoch 150
Validation binary_cross_entropy = 0.360257
Epoch 151
Validation binary_cross_entropy = 0.361219
Epoch 152
Validation binary_cross_entropy = 0.361230
Epoch 153
Validation binary_cross_entropy = 0.363773
Epoch 154
Loss = 3.3454e-01, PNorm = 1.6718, GNorm = 0.8744, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.368481
Epoch 155
Validation binary_cross_entropy = 0.373612
Epoch 156
Validation binary_cross_entropy = 0.378905
Epoch 157
Validation binary_cross_entropy = 0.381625
Epoch 158
Validation binary_cross_entropy = 0.382997
Epoch 159
Loss = 3.6254e-01, PNorm = 1.6824, GNorm = 0.5644, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.383721
Epoch 160
Validation binary_cross_entropy = 0.383494
Epoch 161
Validation binary_cross_entropy = 0.381745
Epoch 162
Validation binary_cross_entropy = 0.376660
Epoch 163
Validation binary_cross_entropy = 0.370956
Epoch 164
Loss = 3.7837e-01, PNorm = 1.6944, GNorm = 0.6883, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.367471
Epoch 165
Validation binary_cross_entropy = 0.366635
Epoch 166
Validation binary_cross_entropy = 0.367116
Epoch 167
Validation binary_cross_entropy = 0.366485
Epoch 168
Validation binary_cross_entropy = 0.365418
Epoch 169
Loss = 3.4822e-01, PNorm = 1.7055, GNorm = 0.7605, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.365604
Epoch 170
Validation binary_cross_entropy = 0.366447
Epoch 171
Validation binary_cross_entropy = 0.369561
Epoch 172
Validation binary_cross_entropy = 0.371461
Epoch 173
Validation binary_cross_entropy = 0.372404
Epoch 174
Loss = 3.9751e-01, PNorm = 1.7158, GNorm = 0.5414, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.373910
Epoch 175
Validation binary_cross_entropy = 0.373534
Epoch 176
Validation binary_cross_entropy = 0.372940
Epoch 177
Validation binary_cross_entropy = 0.373000
Epoch 178
Validation binary_cross_entropy = 0.373339
Epoch 179
Loss = 3.7514e-01, PNorm = 1.7270, GNorm = 1.1731, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.373689
Epoch 180
Validation binary_cross_entropy = 0.375262
Epoch 181
Validation binary_cross_entropy = 0.377282
Epoch 182
Validation binary_cross_entropy = 0.378753
Epoch 183
Validation binary_cross_entropy = 0.381505
Epoch 184
Loss = 3.7868e-01, PNorm = 1.7388, GNorm = 0.7898, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.385551
Epoch 185
Validation binary_cross_entropy = 0.389370
Epoch 186
Validation binary_cross_entropy = 0.392126
Epoch 187
Validation binary_cross_entropy = 0.389798
Epoch 188
Validation binary_cross_entropy = 0.384703
Epoch 189
Loss = 3.8190e-01, PNorm = 1.7511, GNorm = 0.9370, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.380265
Epoch 190
Validation binary_cross_entropy = 0.373502
Epoch 191
Validation binary_cross_entropy = 0.366759
Epoch 192
Validation binary_cross_entropy = 0.360893
Epoch 193
Validation binary_cross_entropy = 0.358491
Epoch 194
Loss = 4.0425e-01, PNorm = 1.7632, GNorm = 0.6012, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.355459
Epoch 195
Validation binary_cross_entropy = 0.353060
Epoch 196
Validation binary_cross_entropy = 0.352477
Epoch 197
Validation binary_cross_entropy = 0.352804
Epoch 198
Validation binary_cross_entropy = 0.355378
Epoch 199
Loss = 3.5769e-01, PNorm = 1.7744, GNorm = 0.7257, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.358993
Epoch 200
Validation binary_cross_entropy = 0.361821
Epoch 201
Validation binary_cross_entropy = 0.363294
Epoch 202
Validation binary_cross_entropy = 0.361972
Epoch 203
Validation binary_cross_entropy = 0.361072
Epoch 204
Loss = 3.3736e-01, PNorm = 1.7860, GNorm = 0.7410, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.360789
Epoch 205
Validation binary_cross_entropy = 0.360616
Epoch 206
Validation binary_cross_entropy = 0.361170
Epoch 207
Validation binary_cross_entropy = 0.361103
Epoch 208
Validation binary_cross_entropy = 0.359085
Epoch 209
Loss = 3.2978e-01, PNorm = 1.7974, GNorm = 0.8517, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.358051
Epoch 210
Validation binary_cross_entropy = 0.358170
Epoch 211
Validation binary_cross_entropy = 0.358987
Epoch 212
Validation binary_cross_entropy = 0.361616
Epoch 213
Validation binary_cross_entropy = 0.364344
Epoch 214
Loss = 3.4628e-01, PNorm = 1.8083, GNorm = 0.9847, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.368325
Epoch 215
Validation binary_cross_entropy = 0.372086
Epoch 216
Validation binary_cross_entropy = 0.376496
Epoch 217
Validation binary_cross_entropy = 0.379775
Epoch 218
Validation binary_cross_entropy = 0.381258
Epoch 219
Loss = 3.8130e-01, PNorm = 1.8198, GNorm = 0.5764, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.379188
Epoch 220
Validation binary_cross_entropy = 0.374193
Epoch 221
Validation binary_cross_entropy = 0.367618
Epoch 222
Validation binary_cross_entropy = 0.362850
Epoch 223
Validation binary_cross_entropy = 0.359859
Epoch 224
Loss = 4.0826e-01, PNorm = 1.8310, GNorm = 0.8943, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.356684
Epoch 225
Validation binary_cross_entropy = 0.353929
Epoch 226
Validation binary_cross_entropy = 0.353019
Epoch 227
Validation binary_cross_entropy = 0.352631
Epoch 228
Validation binary_cross_entropy = 0.354771
Epoch 229
Loss = 3.5881e-01, PNorm = 1.8421, GNorm = 1.0496, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.357782
Epoch 230
Validation binary_cross_entropy = 0.361663
Epoch 231
Validation binary_cross_entropy = 0.364590
Epoch 232
Validation binary_cross_entropy = 0.368506
Epoch 233
Validation binary_cross_entropy = 0.369666
Epoch 234
Loss = 4.0205e-01, PNorm = 1.8528, GNorm = 0.8522, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.368231
Epoch 235
Validation binary_cross_entropy = 0.366348
Epoch 236
Validation binary_cross_entropy = 0.365935
Epoch 237
Validation binary_cross_entropy = 0.364589
Epoch 238
Validation binary_cross_entropy = 0.363419
Epoch 239
Loss = 3.6780e-01, PNorm = 1.8643, GNorm = 0.7341, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.362753
Epoch 240
Validation binary_cross_entropy = 0.360899
Epoch 241
Validation binary_cross_entropy = 0.361125
Epoch 242
Validation binary_cross_entropy = 0.362465
Epoch 243
Validation binary_cross_entropy = 0.365512
Epoch 244
Loss = 3.7010e-01, PNorm = 1.8770, GNorm = 0.6295, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.367575
Epoch 245
Validation binary_cross_entropy = 0.369686
Epoch 246
Validation binary_cross_entropy = 0.368957
Epoch 247
Validation binary_cross_entropy = 0.366767
Epoch 248
Validation binary_cross_entropy = 0.363469
Epoch 249
Loss = 3.1089e-01, PNorm = 1.8890, GNorm = 0.5822, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.360648
Epoch 250
Validation binary_cross_entropy = 0.358914
Epoch 251
Validation binary_cross_entropy = 0.357143
Epoch 252
Validation binary_cross_entropy = 0.355718
Epoch 253
Validation binary_cross_entropy = 0.353534
Epoch 254
Loss = 3.5632e-01, PNorm = 1.9003, GNorm = 0.7515, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.352530
Epoch 255
Validation binary_cross_entropy = 0.351544
Epoch 256
Validation binary_cross_entropy = 0.351098
Epoch 257
Validation binary_cross_entropy = 0.352058
Epoch 258
Validation binary_cross_entropy = 0.353121
Epoch 259
Loss = 3.0555e-01, PNorm = 1.9113, GNorm = 1.0703, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.355472
Epoch 260
Validation binary_cross_entropy = 0.358951
Epoch 261
Validation binary_cross_entropy = 0.362548
Epoch 262
Validation binary_cross_entropy = 0.366421
Epoch 263
Validation binary_cross_entropy = 0.370307
Epoch 264
Loss = 3.5305e-01, PNorm = 1.9225, GNorm = 0.7765, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.369579
Epoch 265
Validation binary_cross_entropy = 0.367902
Epoch 266
Validation binary_cross_entropy = 0.365127
Epoch 267
Validation binary_cross_entropy = 0.362472
Epoch 268
Validation binary_cross_entropy = 0.361269
Epoch 269
Loss = 3.6473e-01, PNorm = 1.9342, GNorm = 0.8409, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.358614
Epoch 270
Validation binary_cross_entropy = 0.356279
Epoch 271
Validation binary_cross_entropy = 0.356620
Epoch 272
Validation binary_cross_entropy = 0.356510
Epoch 273
Validation binary_cross_entropy = 0.357001
Epoch 274
Loss = 3.0264e-01, PNorm = 1.9463, GNorm = 0.6324, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.358734
Epoch 275
Validation binary_cross_entropy = 0.358232
Epoch 276
Validation binary_cross_entropy = 0.357169
Epoch 277
Validation binary_cross_entropy = 0.356823
Epoch 278
Validation binary_cross_entropy = 0.358328
Epoch 279
Loss = 3.6310e-01, PNorm = 1.9587, GNorm = 0.9833, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.358742
Epoch 280
Validation binary_cross_entropy = 0.358599
Epoch 281
Validation binary_cross_entropy = 0.358697
Epoch 282
Validation binary_cross_entropy = 0.358718
Epoch 283
Validation binary_cross_entropy = 0.359974
Epoch 284
Loss = 3.4344e-01, PNorm = 1.9704, GNorm = 0.7146, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.360013
Epoch 285
Validation binary_cross_entropy = 0.358912
Epoch 286
Validation binary_cross_entropy = 0.353183
Epoch 287
Validation binary_cross_entropy = 0.349246
Epoch 288
Validation binary_cross_entropy = 0.346721
Epoch 289
Loss = 2.7542e-01, PNorm = 1.9818, GNorm = 0.8125, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.346842
Epoch 290
Validation binary_cross_entropy = 0.348248
Epoch 291
Validation binary_cross_entropy = 0.351720
Epoch 292
Validation binary_cross_entropy = 0.354502
Epoch 293
Validation binary_cross_entropy = 0.355629
Epoch 294
Loss = 3.8283e-01, PNorm = 1.9932, GNorm = 0.8148, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.355486
Epoch 295
Validation binary_cross_entropy = 0.355266
Epoch 296
Validation binary_cross_entropy = 0.356041
Epoch 297
Validation binary_cross_entropy = 0.357653
Epoch 298
Validation binary_cross_entropy = 0.358801
Epoch 299
Loss = 3.2423e-01, PNorm = 2.0047, GNorm = 1.2186, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.358566
Model 0 best validation binary_cross_entropy = 0.346721 on epoch 288
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.234255
Ensemble test binary_cross_entropy = 0.234255
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.187998
Epoch 1
Validation binary_cross_entropy = 2.116060
Epoch 2
Validation binary_cross_entropy = 2.019628
Epoch 3
Validation binary_cross_entropy = 1.901836
Epoch 4
Loss = 1.3701e+00, PNorm = 1.5126, GNorm = 5.6401, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.766309
Epoch 5
Validation binary_cross_entropy = 1.614893
Epoch 6
Validation binary_cross_entropy = 1.459048
Epoch 7
Validation binary_cross_entropy = 1.298777
Epoch 8
Validation binary_cross_entropy = 1.143206
Epoch 9
Loss = 1.0371e+00, PNorm = 1.5075, GNorm = 3.3647, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.003519
Epoch 10
Validation binary_cross_entropy = 0.889209
Epoch 11
Validation binary_cross_entropy = 0.798728
Epoch 12
Validation binary_cross_entropy = 0.727277
Epoch 13
Validation binary_cross_entropy = 0.671258
Epoch 14
Loss = 8.0608e-01, PNorm = 1.5060, GNorm = 2.4380, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.625968
Epoch 15
Validation binary_cross_entropy = 0.593518
Epoch 16
Validation binary_cross_entropy = 0.572125
Epoch 17
Validation binary_cross_entropy = 0.558359
Epoch 18
Validation binary_cross_entropy = 0.548410
Epoch 19
Loss = 7.4072e-01, PNorm = 1.5051, GNorm = 1.4469, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.540844
Epoch 20
Validation binary_cross_entropy = 0.536812
Epoch 21
Validation binary_cross_entropy = 0.534310
Epoch 22
Validation binary_cross_entropy = 0.530187
Epoch 23
Validation binary_cross_entropy = 0.528582
Epoch 24
Loss = 5.8407e-01, PNorm = 1.5050, GNorm = 1.4566, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.528472
Epoch 25
Validation binary_cross_entropy = 0.530832
Epoch 26
Validation binary_cross_entropy = 0.530456
Epoch 27
Validation binary_cross_entropy = 0.528312
Epoch 28
Validation binary_cross_entropy = 0.526183
Epoch 29
Loss = 6.2151e-01, PNorm = 1.5047, GNorm = 1.5924, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.520843
Epoch 30
Validation binary_cross_entropy = 0.514909
Epoch 31
Validation binary_cross_entropy = 0.509330
Epoch 32
Validation binary_cross_entropy = 0.504333
Epoch 33
Validation binary_cross_entropy = 0.498465
Epoch 34
Loss = 5.0669e-01, PNorm = 1.5045, GNorm = 0.9477, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.496014
Epoch 35
Validation binary_cross_entropy = 0.492198
Epoch 36
Validation binary_cross_entropy = 0.485496
Epoch 37
Validation binary_cross_entropy = 0.479902
Epoch 38
Validation binary_cross_entropy = 0.475622
Epoch 39
Loss = 5.8173e-01, PNorm = 1.5046, GNorm = 0.8047, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.473181
Epoch 40
Validation binary_cross_entropy = 0.471162
Epoch 41
Validation binary_cross_entropy = 0.470627
Epoch 42
Validation binary_cross_entropy = 0.469593
Epoch 43
Validation binary_cross_entropy = 0.468782
Epoch 44
Loss = 5.0427e-01, PNorm = 1.5057, GNorm = 0.9666, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.469171
Epoch 45
Validation binary_cross_entropy = 0.470678
Epoch 46
Validation binary_cross_entropy = 0.474442
Epoch 47
Validation binary_cross_entropy = 0.474596
Epoch 48
Validation binary_cross_entropy = 0.472594
Epoch 49
Loss = 5.2004e-01, PNorm = 1.5077, GNorm = 1.1716, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.469491
Epoch 50
Validation binary_cross_entropy = 0.466192
Epoch 51
Validation binary_cross_entropy = 0.461368
Epoch 52
Validation binary_cross_entropy = 0.456732
Epoch 53
Validation binary_cross_entropy = 0.452485
Epoch 54
Loss = 5.1641e-01, PNorm = 1.5100, GNorm = 0.6725, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.450805
Epoch 55
Validation binary_cross_entropy = 0.449229
Epoch 56
Validation binary_cross_entropy = 0.447576
Epoch 57
Validation binary_cross_entropy = 0.446949
Epoch 58
Validation binary_cross_entropy = 0.447128
Epoch 59
Loss = 4.6778e-01, PNorm = 1.5122, GNorm = 1.0050, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.447698
Epoch 60
Validation binary_cross_entropy = 0.448591
Epoch 61
Validation binary_cross_entropy = 0.449545
Epoch 62
Validation binary_cross_entropy = 0.447737
Epoch 63
Validation binary_cross_entropy = 0.445121
Epoch 64
Loss = 5.4064e-01, PNorm = 1.5170, GNorm = 1.0337, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.440250
Epoch 65
Validation binary_cross_entropy = 0.436157
Epoch 66
Validation binary_cross_entropy = 0.433935
Epoch 67
Validation binary_cross_entropy = 0.432761
Epoch 68
Validation binary_cross_entropy = 0.430603
Epoch 69
Loss = 4.7961e-01, PNorm = 1.5225, GNorm = 1.3180, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.426509
Epoch 70
Validation binary_cross_entropy = 0.424185
Epoch 71
Validation binary_cross_entropy = 0.423299
Epoch 72
Validation binary_cross_entropy = 0.422196
Epoch 73
Validation binary_cross_entropy = 0.423150
Epoch 74
Loss = 4.5918e-01, PNorm = 1.5276, GNorm = 1.0077, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.422867
Epoch 75
Validation binary_cross_entropy = 0.419997
Epoch 76
Validation binary_cross_entropy = 0.418675
Epoch 77
Validation binary_cross_entropy = 0.418891
Epoch 78
Validation binary_cross_entropy = 0.421701
Epoch 79
Loss = 4.3324e-01, PNorm = 1.5341, GNorm = 0.6869, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.426024
Epoch 80
Validation binary_cross_entropy = 0.429476
Epoch 81
Validation binary_cross_entropy = 0.430562
Epoch 82
Validation binary_cross_entropy = 0.430780
Epoch 83
Validation binary_cross_entropy = 0.431985
Epoch 84
Loss = 4.3883e-01, PNorm = 1.5401, GNorm = 1.0721, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.432401
Epoch 85
Validation binary_cross_entropy = 0.432020
Epoch 86
Validation binary_cross_entropy = 0.429904
Epoch 87
Validation binary_cross_entropy = 0.425697
Epoch 88
Validation binary_cross_entropy = 0.419529
Epoch 89
Loss = 5.0144e-01, PNorm = 1.5465, GNorm = 1.0979, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.408139
Epoch 90
Validation binary_cross_entropy = 0.395199
Epoch 91
Validation binary_cross_entropy = 0.384197
Epoch 92
Validation binary_cross_entropy = 0.377476
Epoch 93
Validation binary_cross_entropy = 0.375751
Epoch 94
Loss = 4.4146e-01, PNorm = 1.5537, GNorm = 1.0772, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.376902
Epoch 95
Validation binary_cross_entropy = 0.380925
Epoch 96
Validation binary_cross_entropy = 0.385757
Epoch 97
Validation binary_cross_entropy = 0.389022
Epoch 98
Validation binary_cross_entropy = 0.393741
Epoch 99
Loss = 4.7174e-01, PNorm = 1.5606, GNorm = 1.4849, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.397842
Epoch 100
Validation binary_cross_entropy = 0.399770
Epoch 101
Validation binary_cross_entropy = 0.399281
Epoch 102
Validation binary_cross_entropy = 0.400957
Epoch 103
Validation binary_cross_entropy = 0.401758
Epoch 104
Loss = 4.0824e-01, PNorm = 1.5684, GNorm = 0.8147, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.403675
Epoch 105
Validation binary_cross_entropy = 0.403949
Epoch 106
Validation binary_cross_entropy = 0.403062
Epoch 107
Validation binary_cross_entropy = 0.404813
Epoch 108
Validation binary_cross_entropy = 0.405475
Epoch 109
Loss = 4.1947e-01, PNorm = 1.5775, GNorm = 0.7716, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.404513
Epoch 110
Validation binary_cross_entropy = 0.400960
Epoch 111
Validation binary_cross_entropy = 0.395545
Epoch 112
Validation binary_cross_entropy = 0.391035
Epoch 113
Validation binary_cross_entropy = 0.387876
Epoch 114
Loss = 3.6801e-01, PNorm = 1.5868, GNorm = 0.8364, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.388260
Epoch 115
Validation binary_cross_entropy = 0.390247
Epoch 116
Validation binary_cross_entropy = 0.393453
Epoch 117
Validation binary_cross_entropy = 0.395968
Epoch 118
Validation binary_cross_entropy = 0.398618
Epoch 119
Loss = 4.3127e-01, PNorm = 1.5957, GNorm = 0.6818, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.398164
Epoch 120
Validation binary_cross_entropy = 0.398159
Epoch 121
Validation binary_cross_entropy = 0.398350
Epoch 122
Validation binary_cross_entropy = 0.398295
Epoch 123
Validation binary_cross_entropy = 0.396905
Epoch 124
Loss = 3.9935e-01, PNorm = 1.6055, GNorm = 0.6622, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.394599
Epoch 125
Validation binary_cross_entropy = 0.392706
Epoch 126
Validation binary_cross_entropy = 0.391815
Epoch 127
Validation binary_cross_entropy = 0.390518
Epoch 128
Validation binary_cross_entropy = 0.390023
Epoch 129
Loss = 4.1651e-01, PNorm = 1.6164, GNorm = 1.4066, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.391087
Epoch 130
Validation binary_cross_entropy = 0.392092
Epoch 131
Validation binary_cross_entropy = 0.392458
Epoch 132
Validation binary_cross_entropy = 0.393457
Epoch 133
Validation binary_cross_entropy = 0.395620
Epoch 134
Loss = 3.5779e-01, PNorm = 1.6266, GNorm = 0.6754, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.398988
Epoch 135
Validation binary_cross_entropy = 0.397941
Epoch 136
Validation binary_cross_entropy = 0.395879
Epoch 137
Validation binary_cross_entropy = 0.393850
Epoch 138
Validation binary_cross_entropy = 0.391592
Epoch 139
Loss = 4.6564e-01, PNorm = 1.6372, GNorm = 1.2439, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.387509
Epoch 140
Validation binary_cross_entropy = 0.383071
Epoch 141
Validation binary_cross_entropy = 0.377895
Epoch 142
Validation binary_cross_entropy = 0.374403
Epoch 143
Validation binary_cross_entropy = 0.368818
Epoch 144
Loss = 4.1308e-01, PNorm = 1.6473, GNorm = 0.9826, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.365558
Epoch 145
Validation binary_cross_entropy = 0.363954
Epoch 146
Validation binary_cross_entropy = 0.362167
Epoch 147
Validation binary_cross_entropy = 0.360564
Epoch 148
Validation binary_cross_entropy = 0.361290
Epoch 149
Loss = 4.3217e-01, PNorm = 1.6568, GNorm = 0.9155, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.363633
Epoch 150
Validation binary_cross_entropy = 0.365648
Epoch 151
Validation binary_cross_entropy = 0.369458
Epoch 152
Validation binary_cross_entropy = 0.375470
Epoch 153
Validation binary_cross_entropy = 0.382410
Epoch 154
Loss = 3.8542e-01, PNorm = 1.6665, GNorm = 0.6562, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.386740
Epoch 155
Validation binary_cross_entropy = 0.389647
Epoch 156
Validation binary_cross_entropy = 0.389285
Epoch 157
Validation binary_cross_entropy = 0.386335
Epoch 158
Validation binary_cross_entropy = 0.383223
Epoch 159
Loss = 3.9521e-01, PNorm = 1.6775, GNorm = 1.0205, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.378647
Epoch 160
Validation binary_cross_entropy = 0.374983
Epoch 161
Validation binary_cross_entropy = 0.370742
Epoch 162
Validation binary_cross_entropy = 0.366063
Epoch 163
Validation binary_cross_entropy = 0.362002
Epoch 164
Loss = 3.9332e-01, PNorm = 1.6884, GNorm = 0.5463, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.360683
Epoch 165
Validation binary_cross_entropy = 0.361313
Epoch 166
Validation binary_cross_entropy = 0.364106
Epoch 167
Validation binary_cross_entropy = 0.367454
Epoch 168
Validation binary_cross_entropy = 0.369363
Epoch 169
Loss = 3.8624e-01, PNorm = 1.6992, GNorm = 0.9125, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.371436
Epoch 170
Validation binary_cross_entropy = 0.374930
Epoch 171
Validation binary_cross_entropy = 0.377895
Epoch 172
Validation binary_cross_entropy = 0.378283
Epoch 173
Validation binary_cross_entropy = 0.379162
Epoch 174
Loss = 3.9300e-01, PNorm = 1.7102, GNorm = 0.7309, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.378474
Epoch 175
Validation binary_cross_entropy = 0.377612
Epoch 176
Validation binary_cross_entropy = 0.378174
Epoch 177
Validation binary_cross_entropy = 0.380497
Epoch 178
Validation binary_cross_entropy = 0.380278
Epoch 179
Loss = 3.8962e-01, PNorm = 1.7213, GNorm = 1.0030, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.377894
Epoch 180
Validation binary_cross_entropy = 0.374753
Epoch 181
Validation binary_cross_entropy = 0.370794
Epoch 182
Validation binary_cross_entropy = 0.369575
Epoch 183
Validation binary_cross_entropy = 0.367539
Epoch 184
Loss = 3.4388e-01, PNorm = 1.7323, GNorm = 0.7129, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.367334
Epoch 185
Validation binary_cross_entropy = 0.367304
Epoch 186
Validation binary_cross_entropy = 0.367811
Epoch 187
Validation binary_cross_entropy = 0.369989
Epoch 188
Validation binary_cross_entropy = 0.372231
Epoch 189
Loss = 3.3824e-01, PNorm = 1.7442, GNorm = 0.7146, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.372437
Epoch 190
Validation binary_cross_entropy = 0.371899
Epoch 191
Validation binary_cross_entropy = 0.371020
Epoch 192
Validation binary_cross_entropy = 0.369235
Epoch 193
Validation binary_cross_entropy = 0.368557
Epoch 194
Loss = 3.6827e-01, PNorm = 1.7559, GNorm = 1.1947, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.366532
Epoch 195
Validation binary_cross_entropy = 0.366546
Epoch 196
Validation binary_cross_entropy = 0.368376
Epoch 197
Validation binary_cross_entropy = 0.368503
Epoch 198
Validation binary_cross_entropy = 0.367339
Epoch 199
Loss = 3.3293e-01, PNorm = 1.7671, GNorm = 0.8022, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.367651
Epoch 200
Validation binary_cross_entropy = 0.366107
Epoch 201
Validation binary_cross_entropy = 0.367386
Epoch 202
Validation binary_cross_entropy = 0.367397
Epoch 203
Validation binary_cross_entropy = 0.367684
Epoch 204
Loss = 3.6719e-01, PNorm = 1.7785, GNorm = 0.7174, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.368245
Epoch 205
Validation binary_cross_entropy = 0.369868
Epoch 206
Validation binary_cross_entropy = 0.372143
Epoch 207
Validation binary_cross_entropy = 0.373608
Epoch 208
Validation binary_cross_entropy = 0.373810
Epoch 209
Loss = 3.2878e-01, PNorm = 1.7899, GNorm = 0.8182, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.374421
Epoch 210
Validation binary_cross_entropy = 0.373007
Epoch 211
Validation binary_cross_entropy = 0.369831
Epoch 212
Validation binary_cross_entropy = 0.368182
Epoch 213
Validation binary_cross_entropy = 0.365919
Epoch 214
Loss = 3.5159e-01, PNorm = 1.8023, GNorm = 0.9667, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.364937
Epoch 215
Validation binary_cross_entropy = 0.362739
Epoch 216
Validation binary_cross_entropy = 0.359441
Epoch 217
Validation binary_cross_entropy = 0.356069
Epoch 218
Validation binary_cross_entropy = 0.354824
Epoch 219
Loss = 3.5704e-01, PNorm = 1.8151, GNorm = 0.7500, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.355248
Epoch 220
Validation binary_cross_entropy = 0.354088
Epoch 221
Validation binary_cross_entropy = 0.355165
Epoch 222
Validation binary_cross_entropy = 0.357152
Epoch 223
Validation binary_cross_entropy = 0.356865
Epoch 224
Loss = 3.4291e-01, PNorm = 1.8268, GNorm = 0.6367, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.356750
Epoch 225
Validation binary_cross_entropy = 0.357687
Epoch 226
Validation binary_cross_entropy = 0.358092
Epoch 227
Validation binary_cross_entropy = 0.358236
Epoch 228
Validation binary_cross_entropy = 0.360527
Epoch 229
Loss = 3.1204e-01, PNorm = 1.8380, GNorm = 0.8513, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.363694
Epoch 230
Validation binary_cross_entropy = 0.366706
Epoch 231
Validation binary_cross_entropy = 0.369909
Epoch 232
Validation binary_cross_entropy = 0.373268
Epoch 233
Validation binary_cross_entropy = 0.373067
Epoch 234
Loss = 3.9785e-01, PNorm = 1.8499, GNorm = 1.3708, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.371880
Epoch 235
Validation binary_cross_entropy = 0.369329
Epoch 236
Validation binary_cross_entropy = 0.366538
Epoch 237
Validation binary_cross_entropy = 0.365084
Epoch 238
Validation binary_cross_entropy = 0.367292
Epoch 239
Loss = 3.8609e-01, PNorm = 1.8618, GNorm = 0.9738, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.366879
Epoch 240
Validation binary_cross_entropy = 0.365463
Epoch 241
Validation binary_cross_entropy = 0.364127
Epoch 242
Validation binary_cross_entropy = 0.361611
Epoch 243
Validation binary_cross_entropy = 0.360082
Epoch 244
Loss = 3.6135e-01, PNorm = 1.8730, GNorm = 0.6842, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.359238
Epoch 245
Validation binary_cross_entropy = 0.359328
Epoch 246
Validation binary_cross_entropy = 0.358474
Epoch 247
Validation binary_cross_entropy = 0.358627
Epoch 248
Validation binary_cross_entropy = 0.359209
Epoch 249
Loss = 3.0605e-01, PNorm = 1.8845, GNorm = 1.0603, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.358738
Epoch 250
Validation binary_cross_entropy = 0.359413
Epoch 251
Validation binary_cross_entropy = 0.357874
Epoch 252
Validation binary_cross_entropy = 0.355502
Epoch 253
Validation binary_cross_entropy = 0.354927
Epoch 254
Loss = 3.2845e-01, PNorm = 1.8961, GNorm = 0.7028, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.355258
Epoch 255
Validation binary_cross_entropy = 0.356836
Epoch 256
Validation binary_cross_entropy = 0.358743
Epoch 257
Validation binary_cross_entropy = 0.361092
Epoch 258
Validation binary_cross_entropy = 0.364209
Epoch 259
Loss = 3.1772e-01, PNorm = 1.9070, GNorm = 0.8425, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.365939
Epoch 260
Validation binary_cross_entropy = 0.367809
Epoch 261
Validation binary_cross_entropy = 0.366516
Epoch 262
Validation binary_cross_entropy = 0.366288
Epoch 263
Validation binary_cross_entropy = 0.364005
Epoch 264
Loss = 3.2432e-01, PNorm = 1.9180, GNorm = 0.7116, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.361357
Epoch 265
Validation binary_cross_entropy = 0.359655
Epoch 266
Validation binary_cross_entropy = 0.360050
Epoch 267
Validation binary_cross_entropy = 0.359977
Epoch 268
Validation binary_cross_entropy = 0.358461
Epoch 269
Loss = 3.0846e-01, PNorm = 1.9291, GNorm = 0.7712, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.358262
Epoch 270
Validation binary_cross_entropy = 0.360636
Epoch 271
Validation binary_cross_entropy = 0.363707
Epoch 272
Validation binary_cross_entropy = 0.364514
Epoch 273
Validation binary_cross_entropy = 0.365446
Epoch 274
Loss = 3.4218e-01, PNorm = 1.9400, GNorm = 0.7167, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.365906
Epoch 275
Validation binary_cross_entropy = 0.364600
Epoch 276
Validation binary_cross_entropy = 0.363369
Epoch 277
Validation binary_cross_entropy = 0.361973
Epoch 278
Validation binary_cross_entropy = 0.361613
Epoch 279
Loss = 3.4083e-01, PNorm = 1.9512, GNorm = 0.6908, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.360470
Epoch 280
Validation binary_cross_entropy = 0.360309
Epoch 281
Validation binary_cross_entropy = 0.358420
Epoch 282
Validation binary_cross_entropy = 0.357168
Epoch 283
Validation binary_cross_entropy = 0.356054
Epoch 284
Loss = 3.5691e-01, PNorm = 1.9619, GNorm = 0.6964, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.354905
Epoch 285
Validation binary_cross_entropy = 0.352600
Epoch 286
Validation binary_cross_entropy = 0.352636
Epoch 287
Validation binary_cross_entropy = 0.354254
Epoch 288
Validation binary_cross_entropy = 0.355684
Epoch 289
Loss = 3.4690e-01, PNorm = 1.9727, GNorm = 0.4720, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.357469
Epoch 290
Validation binary_cross_entropy = 0.360048
Epoch 291
Validation binary_cross_entropy = 0.362433
Epoch 292
Validation binary_cross_entropy = 0.363219
Epoch 293
Validation binary_cross_entropy = 0.361208
Epoch 294
Loss = 2.8904e-01, PNorm = 1.9834, GNorm = 0.6622, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.359907
Epoch 295
Validation binary_cross_entropy = 0.358726
Epoch 296
Validation binary_cross_entropy = 0.357643
Epoch 297
Validation binary_cross_entropy = 0.357867
Epoch 298
Validation binary_cross_entropy = 0.357117
Epoch 299
Loss = 3.4540e-01, PNorm = 1.9950, GNorm = 0.8666, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.356042
Model 0 best validation binary_cross_entropy = 0.352600 on epoch 285
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.232908
Ensemble test binary_cross_entropy = 0.232908
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.187960
Epoch 1
Validation binary_cross_entropy = 2.117645
Epoch 2
Validation binary_cross_entropy = 2.025359
Epoch 3
Validation binary_cross_entropy = 1.910682
Epoch 4
Loss = 1.1665e+00, PNorm = 1.5126, GNorm = 5.7006, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.779150
Epoch 5
Validation binary_cross_entropy = 1.628895
Epoch 6
Validation binary_cross_entropy = 1.470106
Epoch 7
Validation binary_cross_entropy = 1.309733
Epoch 8
Validation binary_cross_entropy = 1.151924
Epoch 9
Loss = 1.1063e+00, PNorm = 1.5069, GNorm = 3.0004, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.006064
Epoch 10
Validation binary_cross_entropy = 0.888987
Epoch 11
Validation binary_cross_entropy = 0.792995
Epoch 12
Validation binary_cross_entropy = 0.721308
Epoch 13
Validation binary_cross_entropy = 0.666570
Epoch 14
Loss = 8.5885e-01, PNorm = 1.5048, GNorm = 2.0715, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.621118
Epoch 15
Validation binary_cross_entropy = 0.589174
Epoch 16
Validation binary_cross_entropy = 0.566879
Epoch 17
Validation binary_cross_entropy = 0.549271
Epoch 18
Validation binary_cross_entropy = 0.537636
Epoch 19
Loss = 7.0197e-01, PNorm = 1.5039, GNorm = 2.2416, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.529279
Epoch 20
Validation binary_cross_entropy = 0.524936
Epoch 21
Validation binary_cross_entropy = 0.524425
Epoch 22
Validation binary_cross_entropy = 0.525562
Epoch 23
Validation binary_cross_entropy = 0.528581
Epoch 24
Loss = 6.1333e-01, PNorm = 1.5040, GNorm = 1.8223, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.532915
Epoch 25
Validation binary_cross_entropy = 0.536640
Epoch 26
Validation binary_cross_entropy = 0.541584
Epoch 27
Validation binary_cross_entropy = 0.542975
Epoch 28
Validation binary_cross_entropy = 0.543052
Epoch 29
Loss = 6.5145e-01, PNorm = 1.5051, GNorm = 1.4121, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.539751
Epoch 30
Validation binary_cross_entropy = 0.533842
Epoch 31
Validation binary_cross_entropy = 0.528564
Epoch 32
Validation binary_cross_entropy = 0.524788
Epoch 33
Validation binary_cross_entropy = 0.521535
Epoch 34
Loss = 5.4066e-01, PNorm = 1.5062, GNorm = 0.8260, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.517643
Epoch 35
Validation binary_cross_entropy = 0.509582
Epoch 36
Validation binary_cross_entropy = 0.501378
Epoch 37
Validation binary_cross_entropy = 0.496888
Epoch 38
Validation binary_cross_entropy = 0.493369
Epoch 39
Loss = 6.1273e-01, PNorm = 1.5070, GNorm = 1.1659, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.484734
Epoch 40
Validation binary_cross_entropy = 0.477092
Epoch 41
Validation binary_cross_entropy = 0.472194
Epoch 42
Validation binary_cross_entropy = 0.472250
Epoch 43
Validation binary_cross_entropy = 0.473958
Epoch 44
Loss = 5.4012e-01, PNorm = 1.5094, GNorm = 1.3042, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.474306
Epoch 45
Validation binary_cross_entropy = 0.473041
Epoch 46
Validation binary_cross_entropy = 0.473196
Epoch 47
Validation binary_cross_entropy = 0.472074
Epoch 48
Validation binary_cross_entropy = 0.473459
Epoch 49
Loss = 4.9758e-01, PNorm = 1.5126, GNorm = 0.7953, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.473062
Epoch 50
Validation binary_cross_entropy = 0.473619
Epoch 51
Validation binary_cross_entropy = 0.469366
Epoch 52
Validation binary_cross_entropy = 0.462053
Epoch 53
Validation binary_cross_entropy = 0.452507
Epoch 54
Loss = 5.5136e-01, PNorm = 1.5157, GNorm = 1.0110, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.443550
Epoch 55
Validation binary_cross_entropy = 0.437491
Epoch 56
Validation binary_cross_entropy = 0.433953
Epoch 57
Validation binary_cross_entropy = 0.432771
Epoch 58
Validation binary_cross_entropy = 0.432870
Epoch 59
Loss = 5.4258e-01, PNorm = 1.5198, GNorm = 0.9003, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.432787
Epoch 60
Validation binary_cross_entropy = 0.432203
Epoch 61
Validation binary_cross_entropy = 0.431689
Epoch 62
Validation binary_cross_entropy = 0.434078
Epoch 63
Validation binary_cross_entropy = 0.436596
Epoch 64
Loss = 4.5051e-01, PNorm = 1.5233, GNorm = 1.2522, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.438299
Epoch 65
Validation binary_cross_entropy = 0.439917
Epoch 66
Validation binary_cross_entropy = 0.438081
Epoch 67
Validation binary_cross_entropy = 0.436994
Epoch 68
Validation binary_cross_entropy = 0.434035
Epoch 69
Loss = 5.1050e-01, PNorm = 1.5278, GNorm = 1.1560, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.431865
Epoch 70
Validation binary_cross_entropy = 0.425885
Epoch 71
Validation binary_cross_entropy = 0.419455
Epoch 72
Validation binary_cross_entropy = 0.413165
Epoch 73
Validation binary_cross_entropy = 0.407024
Epoch 74
Loss = 4.9827e-01, PNorm = 1.5333, GNorm = 1.0605, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.401312
Epoch 75
Validation binary_cross_entropy = 0.399050
Epoch 76
Validation binary_cross_entropy = 0.396773
Epoch 77
Validation binary_cross_entropy = 0.396976
Epoch 78
Validation binary_cross_entropy = 0.396949
Epoch 79
Loss = 4.5650e-01, PNorm = 1.5388, GNorm = 1.4074, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.397964
Epoch 80
Validation binary_cross_entropy = 0.401110
Epoch 81
Validation binary_cross_entropy = 0.403423
Epoch 82
Validation binary_cross_entropy = 0.405793
Epoch 83
Validation binary_cross_entropy = 0.407845
Epoch 84
Loss = 4.5867e-01, PNorm = 1.5449, GNorm = 0.9047, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.409759
Epoch 85
Validation binary_cross_entropy = 0.411218
Epoch 86
Validation binary_cross_entropy = 0.411453
Epoch 87
Validation binary_cross_entropy = 0.410764
Epoch 88
Validation binary_cross_entropy = 0.411482
Epoch 89
Loss = 4.3406e-01, PNorm = 1.5519, GNorm = 0.9866, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.412419
Epoch 90
Validation binary_cross_entropy = 0.415521
Epoch 91
Validation binary_cross_entropy = 0.418899
Epoch 92
Validation binary_cross_entropy = 0.421704
Epoch 93
Validation binary_cross_entropy = 0.422963
Epoch 94
Loss = 4.3091e-01, PNorm = 1.5608, GNorm = 0.9441, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.423110
Epoch 95
Validation binary_cross_entropy = 0.419825
Epoch 96
Validation binary_cross_entropy = 0.416592
Epoch 97
Validation binary_cross_entropy = 0.411658
Epoch 98
Validation binary_cross_entropy = 0.405964
Epoch 99
Loss = 4.1593e-01, PNorm = 1.5708, GNorm = 0.8034, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.402629
Epoch 100
Validation binary_cross_entropy = 0.400175
Epoch 101
Validation binary_cross_entropy = 0.400582
Epoch 102
Validation binary_cross_entropy = 0.399435
Epoch 103
Validation binary_cross_entropy = 0.398255
Epoch 104
Loss = 4.5548e-01, PNorm = 1.5810, GNorm = 0.6979, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.396216
Epoch 105
Validation binary_cross_entropy = 0.393918
Epoch 106
Validation binary_cross_entropy = 0.390364
Epoch 107
Validation binary_cross_entropy = 0.389845
Epoch 108
Validation binary_cross_entropy = 0.388531
Epoch 109
Loss = 3.9050e-01, PNorm = 1.5909, GNorm = 0.6335, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.388025
Epoch 110
Validation binary_cross_entropy = 0.389858
Epoch 111
Validation binary_cross_entropy = 0.394270
Epoch 112
Validation binary_cross_entropy = 0.396732
Epoch 113
Validation binary_cross_entropy = 0.399844
Epoch 114
Loss = 4.4003e-01, PNorm = 1.5996, GNorm = 1.1334, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.400859
Epoch 115
Validation binary_cross_entropy = 0.400729
Epoch 116
Validation binary_cross_entropy = 0.398943
Epoch 117
Validation binary_cross_entropy = 0.394756
Epoch 118
Validation binary_cross_entropy = 0.388743
Epoch 119
Loss = 3.9008e-01, PNorm = 1.6084, GNorm = 0.8326, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.385476
Epoch 120
Validation binary_cross_entropy = 0.385347
Epoch 121
Validation binary_cross_entropy = 0.386885
Epoch 122
Validation binary_cross_entropy = 0.390522
Epoch 123
Validation binary_cross_entropy = 0.395473
Epoch 124
Loss = 4.1898e-01, PNorm = 1.6183, GNorm = 0.7094, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.398858
Epoch 125
Validation binary_cross_entropy = 0.402296
Epoch 126
Validation binary_cross_entropy = 0.401835
Epoch 127
Validation binary_cross_entropy = 0.397830
Epoch 128
Validation binary_cross_entropy = 0.392195
Epoch 129
Loss = 3.8461e-01, PNorm = 1.6282, GNorm = 0.7959, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.387078
Epoch 130
Validation binary_cross_entropy = 0.383046
Epoch 131
Validation binary_cross_entropy = 0.378107
Epoch 132
Validation binary_cross_entropy = 0.374931
Epoch 133
Validation binary_cross_entropy = 0.371475
Epoch 134
Loss = 4.3797e-01, PNorm = 1.6373, GNorm = 0.8262, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.368820
Epoch 135
Validation binary_cross_entropy = 0.366899
Epoch 136
Validation binary_cross_entropy = 0.365568
Epoch 137
Validation binary_cross_entropy = 0.366869
Epoch 138
Validation binary_cross_entropy = 0.370315
Epoch 139
Loss = 3.7236e-01, PNorm = 1.6458, GNorm = 1.1286, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.375165
Epoch 140
Validation binary_cross_entropy = 0.379602
Epoch 141
Validation binary_cross_entropy = 0.382951
Epoch 142
Validation binary_cross_entropy = 0.384292
Epoch 143
Validation binary_cross_entropy = 0.384960
Epoch 144
Loss = 3.7225e-01, PNorm = 1.6552, GNorm = 1.3226, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.385251
Epoch 145
Validation binary_cross_entropy = 0.387604
Epoch 146
Validation binary_cross_entropy = 0.385889
Epoch 147
Validation binary_cross_entropy = 0.383906
Epoch 148
Validation binary_cross_entropy = 0.381914
Epoch 149
Loss = 4.3101e-01, PNorm = 1.6654, GNorm = 0.9948, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.379649
Epoch 150
Validation binary_cross_entropy = 0.376338
Epoch 151
Validation binary_cross_entropy = 0.374059
Epoch 152
Validation binary_cross_entropy = 0.371346
Epoch 153
Validation binary_cross_entropy = 0.371257
Epoch 154
Loss = 3.8915e-01, PNorm = 1.6757, GNorm = 0.6557, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.371108
Epoch 155
Validation binary_cross_entropy = 0.374190
Epoch 156
Validation binary_cross_entropy = 0.377589
Epoch 157
Validation binary_cross_entropy = 0.380546
Epoch 158
Validation binary_cross_entropy = 0.380666
Epoch 159
Loss = 3.9719e-01, PNorm = 1.6867, GNorm = 1.3861, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.379306
Epoch 160
Validation binary_cross_entropy = 0.377495
Epoch 161
Validation binary_cross_entropy = 0.377625
Epoch 162
Validation binary_cross_entropy = 0.377523
Epoch 163
Validation binary_cross_entropy = 0.377711
Epoch 164
Loss = 4.2042e-01, PNorm = 1.6972, GNorm = 0.8117, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.378379
Epoch 165
Validation binary_cross_entropy = 0.378700
Epoch 166
Validation binary_cross_entropy = 0.378300
Epoch 167
Validation binary_cross_entropy = 0.379691
Epoch 168
Validation binary_cross_entropy = 0.380242
Epoch 169
Loss = 3.8861e-01, PNorm = 1.7076, GNorm = 0.6125, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.380024
Epoch 170
Validation binary_cross_entropy = 0.376791
Epoch 171
Validation binary_cross_entropy = 0.372762
Epoch 172
Validation binary_cross_entropy = 0.370325
Epoch 173
Validation binary_cross_entropy = 0.370999
Epoch 174
Loss = 3.4109e-01, PNorm = 1.7184, GNorm = 0.7729, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.372448
Epoch 175
Validation binary_cross_entropy = 0.375736
Epoch 176
Validation binary_cross_entropy = 0.375875
Epoch 177
Validation binary_cross_entropy = 0.374355
Epoch 178
Validation binary_cross_entropy = 0.370380
Epoch 179
Loss = 3.5387e-01, PNorm = 1.7303, GNorm = 0.7029, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.367894
Epoch 180
Validation binary_cross_entropy = 0.363788
Epoch 181
Validation binary_cross_entropy = 0.363289
Epoch 182
Validation binary_cross_entropy = 0.362500
Epoch 183
Validation binary_cross_entropy = 0.363310
Epoch 184
Loss = 3.5569e-01, PNorm = 1.7417, GNorm = 0.8097, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.364567
Epoch 185
Validation binary_cross_entropy = 0.365882
Epoch 186
Validation binary_cross_entropy = 0.364964
Epoch 187
Validation binary_cross_entropy = 0.364809
Epoch 188
Validation binary_cross_entropy = 0.366015
Epoch 189
Loss = 4.1899e-01, PNorm = 1.7527, GNorm = 1.4028, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.366801
Epoch 190
Validation binary_cross_entropy = 0.365705
Epoch 191
Validation binary_cross_entropy = 0.364832
Epoch 192
Validation binary_cross_entropy = 0.363757
Epoch 193
Validation binary_cross_entropy = 0.364381
Epoch 194
Loss = 3.5607e-01, PNorm = 1.7643, GNorm = 0.8906, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.366158
Epoch 195
Validation binary_cross_entropy = 0.366801
Epoch 196
Validation binary_cross_entropy = 0.367492
Epoch 197
Validation binary_cross_entropy = 0.369486
Epoch 198
Validation binary_cross_entropy = 0.370786
Epoch 199
Loss = 4.1629e-01, PNorm = 1.7758, GNorm = 1.1671, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.370615
Epoch 200
Validation binary_cross_entropy = 0.369191
Epoch 201
Validation binary_cross_entropy = 0.368644
Epoch 202
Validation binary_cross_entropy = 0.369077
Epoch 203
Validation binary_cross_entropy = 0.370763
Epoch 204
Loss = 3.9407e-01, PNorm = 1.7877, GNorm = 0.6581, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.370567
Epoch 205
Validation binary_cross_entropy = 0.369932
Epoch 206
Validation binary_cross_entropy = 0.369584
Epoch 207
Validation binary_cross_entropy = 0.368225
Epoch 208
Validation binary_cross_entropy = 0.368342
Epoch 209
Loss = 3.5668e-01, PNorm = 1.7997, GNorm = 0.7860, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.367133
Epoch 210
Validation binary_cross_entropy = 0.366407
Epoch 211
Validation binary_cross_entropy = 0.362221
Epoch 212
Validation binary_cross_entropy = 0.357696
Epoch 213
Validation binary_cross_entropy = 0.355836
Epoch 214
Loss = 3.7684e-01, PNorm = 1.8113, GNorm = 0.7838, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.354333
Epoch 215
Validation binary_cross_entropy = 0.354487
Epoch 216
Validation binary_cross_entropy = 0.354867
Epoch 217
Validation binary_cross_entropy = 0.353336
Epoch 218
Validation binary_cross_entropy = 0.354618
Epoch 219
Loss = 3.9290e-01, PNorm = 1.8219, GNorm = 0.6336, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.355728
Epoch 220
Validation binary_cross_entropy = 0.357414
Epoch 221
Validation binary_cross_entropy = 0.362183
Epoch 222
Validation binary_cross_entropy = 0.364682
Epoch 223
Validation binary_cross_entropy = 0.366316
Epoch 224
Loss = 3.4055e-01, PNorm = 1.8334, GNorm = 0.6652, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.367662
Epoch 225
Validation binary_cross_entropy = 0.367768
Epoch 226
Validation binary_cross_entropy = 0.366830
Epoch 227
Validation binary_cross_entropy = 0.366437
Epoch 228
Validation binary_cross_entropy = 0.365263
Epoch 229
Loss = 3.9673e-01, PNorm = 1.8456, GNorm = 1.0098, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.363619
Epoch 230
Validation binary_cross_entropy = 0.361372
Epoch 231
Validation binary_cross_entropy = 0.360288
Epoch 232
Validation binary_cross_entropy = 0.357978
Epoch 233
Validation binary_cross_entropy = 0.357336
Epoch 234
Loss = 3.2341e-01, PNorm = 1.8583, GNorm = 0.5574, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.358500
Epoch 235
Validation binary_cross_entropy = 0.358921
Epoch 236
Validation binary_cross_entropy = 0.360889
Epoch 237
Validation binary_cross_entropy = 0.361121
Epoch 238
Validation binary_cross_entropy = 0.360632
Epoch 239
Loss = 4.0299e-01, PNorm = 1.8710, GNorm = 0.9693, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.357472
Epoch 240
Validation binary_cross_entropy = 0.353737
Epoch 241
Validation binary_cross_entropy = 0.351310
Epoch 242
Validation binary_cross_entropy = 0.349944
Epoch 243
Validation binary_cross_entropy = 0.351161
Epoch 244
Loss = 3.3828e-01, PNorm = 1.8828, GNorm = 1.0058, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.353567
Epoch 245
Validation binary_cross_entropy = 0.354687
Epoch 246
Validation binary_cross_entropy = 0.355966
Epoch 247
Validation binary_cross_entropy = 0.359142
Epoch 248
Validation binary_cross_entropy = 0.361982
Epoch 249
Loss = 3.5500e-01, PNorm = 1.8942, GNorm = 0.7814, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.363282
Epoch 250
Validation binary_cross_entropy = 0.361923
Epoch 251
Validation binary_cross_entropy = 0.362760
Epoch 252
Validation binary_cross_entropy = 0.361339
Epoch 253
Validation binary_cross_entropy = 0.360804
Epoch 254
Loss = 3.2860e-01, PNorm = 1.9057, GNorm = 0.6597, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.360375
Epoch 255
Validation binary_cross_entropy = 0.360882
Epoch 256
Validation binary_cross_entropy = 0.360729
Epoch 257
Validation binary_cross_entropy = 0.360822
Epoch 258
Validation binary_cross_entropy = 0.359085
Epoch 259
Loss = 3.8992e-01, PNorm = 1.9181, GNorm = 2.2274, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.354732
Epoch 260
Validation binary_cross_entropy = 0.350117
Epoch 261
Validation binary_cross_entropy = 0.346221
Epoch 262
Validation binary_cross_entropy = 0.343036
Epoch 263
Validation binary_cross_entropy = 0.342568
Epoch 264
Loss = 3.2597e-01, PNorm = 1.9293, GNorm = 0.7341, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.344116
Epoch 265
Validation binary_cross_entropy = 0.346889
Epoch 266
Validation binary_cross_entropy = 0.349501
Epoch 267
Validation binary_cross_entropy = 0.351525
Epoch 268
Validation binary_cross_entropy = 0.355482
Epoch 269
Loss = 2.9531e-01, PNorm = 1.9402, GNorm = 0.6516, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.361847
Epoch 270
Validation binary_cross_entropy = 0.366439
Epoch 271
Validation binary_cross_entropy = 0.368395
Epoch 272
Validation binary_cross_entropy = 0.369547
Epoch 273
Validation binary_cross_entropy = 0.371519
Epoch 274
Loss = 3.3958e-01, PNorm = 1.9516, GNorm = 0.8961, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.372108
Epoch 275
Validation binary_cross_entropy = 0.370078
Epoch 276
Validation binary_cross_entropy = 0.367271
Epoch 277
Validation binary_cross_entropy = 0.364059
Epoch 278
Validation binary_cross_entropy = 0.361389
Epoch 279
Loss = 3.5429e-01, PNorm = 1.9631, GNorm = 0.5458, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.360564
Epoch 280
Validation binary_cross_entropy = 0.358119
Epoch 281
Validation binary_cross_entropy = 0.355705
Epoch 282
Validation binary_cross_entropy = 0.355556
Epoch 283
Validation binary_cross_entropy = 0.355401
Epoch 284
Loss = 3.3161e-01, PNorm = 1.9751, GNorm = 0.9349, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.353929
Epoch 285
Validation binary_cross_entropy = 0.353425
Epoch 286
Validation binary_cross_entropy = 0.353658
Epoch 287
Validation binary_cross_entropy = 0.352649
Epoch 288
Validation binary_cross_entropy = 0.352010
Epoch 289
Loss = 3.5041e-01, PNorm = 1.9871, GNorm = 0.8282, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.352351
Epoch 290
Validation binary_cross_entropy = 0.351466
Epoch 291
Validation binary_cross_entropy = 0.350747
Epoch 292
Validation binary_cross_entropy = 0.350633
Epoch 293
Validation binary_cross_entropy = 0.350871
Epoch 294
Loss = 3.3668e-01, PNorm = 1.9982, GNorm = 0.5264, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.350193
Epoch 295
Validation binary_cross_entropy = 0.349940
Epoch 296
Validation binary_cross_entropy = 0.351491
Epoch 297
Validation binary_cross_entropy = 0.353893
Epoch 298
Validation binary_cross_entropy = 0.353328
Epoch 299
Loss = 3.7724e-01, PNorm = 2.0096, GNorm = 1.1287, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.352350
Model 0 best validation binary_cross_entropy = 0.342568 on epoch 263
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.230183
Ensemble test binary_cross_entropy = 0.230183
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.188278
Epoch 1
Validation binary_cross_entropy = 2.118488
Epoch 2
Validation binary_cross_entropy = 2.024898
Epoch 3
Validation binary_cross_entropy = 1.911889
Epoch 4
Loss = 1.2517e+00, PNorm = 1.5132, GNorm = 4.6107, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.776982
Epoch 5
Validation binary_cross_entropy = 1.628305
Epoch 6
Validation binary_cross_entropy = 1.467325
Epoch 7
Validation binary_cross_entropy = 1.305427
Epoch 8
Validation binary_cross_entropy = 1.145625
Epoch 9
Loss = 9.2065e-01, PNorm = 1.5100, GNorm = 2.8193, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 1.009352
Epoch 10
Validation binary_cross_entropy = 0.893561
Epoch 11
Validation binary_cross_entropy = 0.794541
Epoch 12
Validation binary_cross_entropy = 0.715055
Epoch 13
Validation binary_cross_entropy = 0.649800
Epoch 14
Loss = 7.7243e-01, PNorm = 1.5087, GNorm = 2.9090, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.602029
Epoch 15
Validation binary_cross_entropy = 0.567632
Epoch 16
Validation binary_cross_entropy = 0.541468
Epoch 17
Validation binary_cross_entropy = 0.526429
Epoch 18
Validation binary_cross_entropy = 0.517590
Epoch 19
Loss = 6.4887e-01, PNorm = 1.5091, GNorm = 1.7736, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.514451
Epoch 20
Validation binary_cross_entropy = 0.513653
Epoch 21
Validation binary_cross_entropy = 0.515470
Epoch 22
Validation binary_cross_entropy = 0.522902
Epoch 23
Validation binary_cross_entropy = 0.529550
Epoch 24
Loss = 6.0348e-01, PNorm = 1.5101, GNorm = 1.3608, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.535236
Epoch 25
Validation binary_cross_entropy = 0.539427
Epoch 26
Validation binary_cross_entropy = 0.541393
Epoch 27
Validation binary_cross_entropy = 0.537539
Epoch 28
Validation binary_cross_entropy = 0.530198
Epoch 29
Loss = 5.7238e-01, PNorm = 1.5119, GNorm = 0.8473, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.526146
Epoch 30
Validation binary_cross_entropy = 0.522820
Epoch 31
Validation binary_cross_entropy = 0.518503
Epoch 32
Validation binary_cross_entropy = 0.514087
Epoch 33
Validation binary_cross_entropy = 0.508875
Epoch 34
Loss = 5.4310e-01, PNorm = 1.5135, GNorm = 1.0359, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.503814
Epoch 35
Validation binary_cross_entropy = 0.497624
Epoch 36
Validation binary_cross_entropy = 0.496332
Epoch 37
Validation binary_cross_entropy = 0.495737
Epoch 38
Validation binary_cross_entropy = 0.493903
Epoch 39
Loss = 5.1665e-01, PNorm = 1.5156, GNorm = 1.0772, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.494199
Epoch 40
Validation binary_cross_entropy = 0.487904
Epoch 41
Validation binary_cross_entropy = 0.480206
Epoch 42
Validation binary_cross_entropy = 0.471640
Epoch 43
Validation binary_cross_entropy = 0.463158
Epoch 44
Loss = 5.2825e-01, PNorm = 1.5181, GNorm = 0.8287, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.457487
Epoch 45
Validation binary_cross_entropy = 0.454999
Epoch 46
Validation binary_cross_entropy = 0.453659
Epoch 47
Validation binary_cross_entropy = 0.453472
Epoch 48
Validation binary_cross_entropy = 0.452065
Epoch 49
Loss = 5.3935e-01, PNorm = 1.5209, GNorm = 1.4050, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.451725
Epoch 50
Validation binary_cross_entropy = 0.456870
Epoch 51
Validation binary_cross_entropy = 0.458893
Epoch 52
Validation binary_cross_entropy = 0.460213
Epoch 53
Validation binary_cross_entropy = 0.461933
Epoch 54
Loss = 4.8610e-01, PNorm = 1.5233, GNorm = 1.0633, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.463420
Epoch 55
Validation binary_cross_entropy = 0.464429
Epoch 56
Validation binary_cross_entropy = 0.461797
Epoch 57
Validation binary_cross_entropy = 0.455019
Epoch 58
Validation binary_cross_entropy = 0.449163
Epoch 59
Loss = 4.8426e-01, PNorm = 1.5280, GNorm = 0.6110, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.445269
Epoch 60
Validation binary_cross_entropy = 0.442463
Epoch 61
Validation binary_cross_entropy = 0.438571
Epoch 62
Validation binary_cross_entropy = 0.434710
Epoch 63
Validation binary_cross_entropy = 0.431010
Epoch 64
Loss = 4.8414e-01, PNorm = 1.5329, GNorm = 1.2663, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.427701
Epoch 65
Validation binary_cross_entropy = 0.424504
Epoch 66
Validation binary_cross_entropy = 0.421020
Epoch 67
Validation binary_cross_entropy = 0.419092
Epoch 68
Validation binary_cross_entropy = 0.417868
Epoch 69
Loss = 4.9968e-01, PNorm = 1.5380, GNorm = 0.7972, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.415586
Epoch 70
Validation binary_cross_entropy = 0.416080
Epoch 71
Validation binary_cross_entropy = 0.417303
Epoch 72
Validation binary_cross_entropy = 0.420457
Epoch 73
Validation binary_cross_entropy = 0.424834
Epoch 74
Loss = 4.7483e-01, PNorm = 1.5436, GNorm = 1.7772, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.427948
Epoch 75
Validation binary_cross_entropy = 0.428952
Epoch 76
Validation binary_cross_entropy = 0.426430
Epoch 77
Validation binary_cross_entropy = 0.423730
Epoch 78
Validation binary_cross_entropy = 0.419452
Epoch 79
Loss = 4.4406e-01, PNorm = 1.5498, GNorm = 0.9001, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.414170
Epoch 80
Validation binary_cross_entropy = 0.411753
Epoch 81
Validation binary_cross_entropy = 0.410370
Epoch 82
Validation binary_cross_entropy = 0.411224
Epoch 83
Validation binary_cross_entropy = 0.411408
Epoch 84
Loss = 4.7664e-01, PNorm = 1.5577, GNorm = 0.7053, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.412846
Epoch 85
Validation binary_cross_entropy = 0.411932
Epoch 86
Validation binary_cross_entropy = 0.408388
Epoch 87
Validation binary_cross_entropy = 0.405401
Epoch 88
Validation binary_cross_entropy = 0.402833
Epoch 89
Loss = 4.9071e-01, PNorm = 1.5659, GNorm = 0.7341, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.401093
Epoch 90
Validation binary_cross_entropy = 0.399427
Epoch 91
Validation binary_cross_entropy = 0.399359
Epoch 92
Validation binary_cross_entropy = 0.403029
Epoch 93
Validation binary_cross_entropy = 0.407470
Epoch 94
Loss = 5.2415e-01, PNorm = 1.5739, GNorm = 1.3093, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.410890
Epoch 95
Validation binary_cross_entropy = 0.410930
Epoch 96
Validation binary_cross_entropy = 0.410309
Epoch 97
Validation binary_cross_entropy = 0.409805
Epoch 98
Validation binary_cross_entropy = 0.409635
Epoch 99
Loss = 4.3118e-01, PNorm = 1.5821, GNorm = 0.7131, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.408282
Epoch 100
Validation binary_cross_entropy = 0.404620
Epoch 101
Validation binary_cross_entropy = 0.400601
Epoch 102
Validation binary_cross_entropy = 0.392641
Epoch 103
Validation binary_cross_entropy = 0.386541
Epoch 104
Loss = 3.8915e-01, PNorm = 1.5901, GNorm = 0.7782, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.384354
Epoch 105
Validation binary_cross_entropy = 0.380652
Epoch 106
Validation binary_cross_entropy = 0.378211
Epoch 107
Validation binary_cross_entropy = 0.378077
Epoch 108
Validation binary_cross_entropy = 0.378293
Epoch 109
Loss = 4.7075e-01, PNorm = 1.5983, GNorm = 0.6894, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.379810
Epoch 110
Validation binary_cross_entropy = 0.381910
Epoch 111
Validation binary_cross_entropy = 0.382702
Epoch 112
Validation binary_cross_entropy = 0.382632
Epoch 113
Validation binary_cross_entropy = 0.385248
Epoch 114
Loss = 4.6860e-01, PNorm = 1.6070, GNorm = 0.6198, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.385588
Epoch 115
Validation binary_cross_entropy = 0.386777
Epoch 116
Validation binary_cross_entropy = 0.390683
Epoch 117
Validation binary_cross_entropy = 0.391184
Epoch 118
Validation binary_cross_entropy = 0.391331
Epoch 119
Loss = 4.8824e-01, PNorm = 1.6166, GNorm = 1.3609, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.389068
Epoch 120
Validation binary_cross_entropy = 0.386547
Epoch 121
Validation binary_cross_entropy = 0.387732
Epoch 122
Validation binary_cross_entropy = 0.389179
Epoch 123
Validation binary_cross_entropy = 0.388313
Epoch 124
Loss = 4.4513e-01, PNorm = 1.6272, GNorm = 0.8830, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.383487
Epoch 125
Validation binary_cross_entropy = 0.379885
Epoch 126
Validation binary_cross_entropy = 0.376597
Epoch 127
Validation binary_cross_entropy = 0.372772
Epoch 128
Validation binary_cross_entropy = 0.370349
Epoch 129
Loss = 3.8772e-01, PNorm = 1.6374, GNorm = 0.8332, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.370768
Epoch 130
Validation binary_cross_entropy = 0.371818
Epoch 131
Validation binary_cross_entropy = 0.374469
Epoch 132
Validation binary_cross_entropy = 0.377373
Epoch 133
Validation binary_cross_entropy = 0.380909
Epoch 134
Loss = 3.7275e-01, PNorm = 1.6469, GNorm = 0.8127, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.384353
Epoch 135
Validation binary_cross_entropy = 0.384814
Epoch 136
Validation binary_cross_entropy = 0.383080
Epoch 137
Validation binary_cross_entropy = 0.382481
Epoch 138
Validation binary_cross_entropy = 0.380074
Epoch 139
Loss = 3.7155e-01, PNorm = 1.6569, GNorm = 0.8044, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.378683
Epoch 140
Validation binary_cross_entropy = 0.378674
Epoch 141
Validation binary_cross_entropy = 0.379494
Epoch 142
Validation binary_cross_entropy = 0.381193
Epoch 143
Validation binary_cross_entropy = 0.379923
Epoch 144
Loss = 3.9380e-01, PNorm = 1.6678, GNorm = 0.8524, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.379409
Epoch 145
Validation binary_cross_entropy = 0.380633
Epoch 146
Validation binary_cross_entropy = 0.383345
Epoch 147
Validation binary_cross_entropy = 0.380906
Epoch 148
Validation binary_cross_entropy = 0.380630
Epoch 149
Loss = 3.8446e-01, PNorm = 1.6786, GNorm = 0.8021, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.380203
Epoch 150
Validation binary_cross_entropy = 0.379629
Epoch 151
Validation binary_cross_entropy = 0.379975
Epoch 152
Validation binary_cross_entropy = 0.379013
Epoch 153
Validation binary_cross_entropy = 0.376645
Epoch 154
Loss = 3.5653e-01, PNorm = 1.6894, GNorm = 1.1211, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.375764
Epoch 155
Validation binary_cross_entropy = 0.375292
Epoch 156
Validation binary_cross_entropy = 0.373148
Epoch 157
Validation binary_cross_entropy = 0.369202
Epoch 158
Validation binary_cross_entropy = 0.367189
Epoch 159
Loss = 4.0080e-01, PNorm = 1.7006, GNorm = 1.1037, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.366623
Epoch 160
Validation binary_cross_entropy = 0.367633
Epoch 161
Validation binary_cross_entropy = 0.367891
Epoch 162
Validation binary_cross_entropy = 0.369959
Epoch 163
Validation binary_cross_entropy = 0.369354
Epoch 164
Loss = 3.7703e-01, PNorm = 1.7110, GNorm = 0.9223, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.368353
Epoch 165
Validation binary_cross_entropy = 0.368747
Epoch 166
Validation binary_cross_entropy = 0.368511
Epoch 167
Validation binary_cross_entropy = 0.370059
Epoch 168
Validation binary_cross_entropy = 0.371429
Epoch 169
Loss = 3.6555e-01, PNorm = 1.7217, GNorm = 0.8691, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.373929
Epoch 170
Validation binary_cross_entropy = 0.376417
Epoch 171
Validation binary_cross_entropy = 0.376656
Epoch 172
Validation binary_cross_entropy = 0.373735
Epoch 173
Validation binary_cross_entropy = 0.369064
Epoch 174
Loss = 3.8395e-01, PNorm = 1.7323, GNorm = 0.7006, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.365129
Epoch 175
Validation binary_cross_entropy = 0.361359
Epoch 176
Validation binary_cross_entropy = 0.357656
Epoch 177
Validation binary_cross_entropy = 0.355032
Epoch 178
Validation binary_cross_entropy = 0.354642
Epoch 179
Loss = 3.9496e-01, PNorm = 1.7432, GNorm = 0.6593, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.355945
Epoch 180
Validation binary_cross_entropy = 0.356869
Epoch 181
Validation binary_cross_entropy = 0.357257
Epoch 182
Validation binary_cross_entropy = 0.357751
Epoch 183
Validation binary_cross_entropy = 0.359269
Epoch 184
Loss = 3.7031e-01, PNorm = 1.7537, GNorm = 0.7769, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.361830
Epoch 185
Validation binary_cross_entropy = 0.365662
Epoch 186
Validation binary_cross_entropy = 0.367235
Epoch 187
Validation binary_cross_entropy = 0.368287
Epoch 188
Validation binary_cross_entropy = 0.370283
Epoch 189
Loss = 3.7165e-01, PNorm = 1.7650, GNorm = 0.7636, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.371958
Epoch 190
Validation binary_cross_entropy = 0.371990
Epoch 191
Validation binary_cross_entropy = 0.369896
Epoch 192
Validation binary_cross_entropy = 0.367653
Epoch 193
Validation binary_cross_entropy = 0.367378
Epoch 194
Loss = 3.5530e-01, PNorm = 1.7773, GNorm = 1.2076, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.365528
Epoch 195
Validation binary_cross_entropy = 0.364562
Epoch 196
Validation binary_cross_entropy = 0.365285
Epoch 197
Validation binary_cross_entropy = 0.367379
Epoch 198
Validation binary_cross_entropy = 0.368149
Epoch 199
Loss = 4.3665e-01, PNorm = 1.7892, GNorm = 0.7314, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.365962
Epoch 200
Validation binary_cross_entropy = 0.363176
Epoch 201
Validation binary_cross_entropy = 0.361228
Epoch 202
Validation binary_cross_entropy = 0.361062
Epoch 203
Validation binary_cross_entropy = 0.362604
Epoch 204
Loss = 3.2894e-01, PNorm = 1.8009, GNorm = 0.8241, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.364961
Epoch 205
Validation binary_cross_entropy = 0.367236
Epoch 206
Validation binary_cross_entropy = 0.367294
Epoch 207
Validation binary_cross_entropy = 0.363926
Epoch 208
Validation binary_cross_entropy = 0.363143
Epoch 209
Loss = 3.5754e-01, PNorm = 1.8132, GNorm = 0.7437, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.362312
Epoch 210
Validation binary_cross_entropy = 0.363027
Epoch 211
Validation binary_cross_entropy = 0.364350
Epoch 212
Validation binary_cross_entropy = 0.366940
Epoch 213
Validation binary_cross_entropy = 0.368698
Epoch 214
Loss = 3.5210e-01, PNorm = 1.8258, GNorm = 1.2708, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.370387
Epoch 215
Validation binary_cross_entropy = 0.368983
Epoch 216
Validation binary_cross_entropy = 0.366730
Epoch 217
Validation binary_cross_entropy = 0.363877
Epoch 218
Validation binary_cross_entropy = 0.360674
Epoch 219
Loss = 3.6511e-01, PNorm = 1.8386, GNorm = 0.6308, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.356053
Epoch 220
Validation binary_cross_entropy = 0.351673
Epoch 221
Validation binary_cross_entropy = 0.350152
Epoch 222
Validation binary_cross_entropy = 0.349427
Epoch 223
Validation binary_cross_entropy = 0.347171
Epoch 224
Loss = 3.8200e-01, PNorm = 1.8507, GNorm = 0.9448, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.343531
Epoch 225
Validation binary_cross_entropy = 0.340735
Epoch 226
Validation binary_cross_entropy = 0.340332
Epoch 227
Validation binary_cross_entropy = 0.342769
Epoch 228
Validation binary_cross_entropy = 0.346508
Epoch 229
Loss = 3.5564e-01, PNorm = 1.8624, GNorm = 1.0378, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.351262
Epoch 230
Validation binary_cross_entropy = 0.354750
Epoch 231
Validation binary_cross_entropy = 0.359929
Epoch 232
Validation binary_cross_entropy = 0.363172
Epoch 233
Validation binary_cross_entropy = 0.364829
Epoch 234
Loss = 2.9538e-01, PNorm = 1.8738, GNorm = 0.6101, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.368262
Epoch 235
Validation binary_cross_entropy = 0.368822
Epoch 236
Validation binary_cross_entropy = 0.366745
Epoch 237
Validation binary_cross_entropy = 0.364928
Epoch 238
Validation binary_cross_entropy = 0.361778
Epoch 239
Loss = 3.4980e-01, PNorm = 1.8862, GNorm = 1.1174, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.359110
Epoch 240
Validation binary_cross_entropy = 0.356066
Epoch 241
Validation binary_cross_entropy = 0.353791
Epoch 242
Validation binary_cross_entropy = 0.351869
Epoch 243
Validation binary_cross_entropy = 0.352041
Epoch 244
Loss = 3.6715e-01, PNorm = 1.8992, GNorm = 0.9416, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.352613
Epoch 245
Validation binary_cross_entropy = 0.354157
Epoch 246
Validation binary_cross_entropy = 0.353623
Epoch 247
Validation binary_cross_entropy = 0.351708
Epoch 248
Validation binary_cross_entropy = 0.352154
Epoch 249
Loss = 3.6790e-01, PNorm = 1.9111, GNorm = 0.5462, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.352573
Epoch 250
Validation binary_cross_entropy = 0.355417
Epoch 251
Validation binary_cross_entropy = 0.358196
Epoch 252
Validation binary_cross_entropy = 0.360266
Epoch 253
Validation binary_cross_entropy = 0.360371
Epoch 254
Loss = 3.4210e-01, PNorm = 1.9230, GNorm = 0.7552, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.360787
Epoch 255
Validation binary_cross_entropy = 0.361247
Epoch 256
Validation binary_cross_entropy = 0.361082
Epoch 257
Validation binary_cross_entropy = 0.363218
Epoch 258
Validation binary_cross_entropy = 0.364578
Epoch 259
Loss = 3.4035e-01, PNorm = 1.9345, GNorm = 0.6052, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.365443
Epoch 260
Validation binary_cross_entropy = 0.365883
Epoch 261
Validation binary_cross_entropy = 0.366887
Epoch 262
Validation binary_cross_entropy = 0.366157
Epoch 263
Validation binary_cross_entropy = 0.364844
Epoch 264
Loss = 3.5359e-01, PNorm = 1.9464, GNorm = 0.6970, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.363038
Epoch 265
Validation binary_cross_entropy = 0.361119
Epoch 266
Validation binary_cross_entropy = 0.360314
Epoch 267
Validation binary_cross_entropy = 0.359755
Epoch 268
Validation binary_cross_entropy = 0.357937
Epoch 269
Loss = 3.1043e-01, PNorm = 1.9584, GNorm = 0.9854, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.355696
Epoch 270
Validation binary_cross_entropy = 0.355662
Epoch 271
Validation binary_cross_entropy = 0.356212
Epoch 272
Validation binary_cross_entropy = 0.356755
Epoch 273
Validation binary_cross_entropy = 0.357743
Epoch 274
Loss = 3.2954e-01, PNorm = 1.9691, GNorm = 0.6312, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.358412
Epoch 275
Validation binary_cross_entropy = 0.357993
Epoch 276
Validation binary_cross_entropy = 0.356083
Epoch 277
Validation binary_cross_entropy = 0.353262
Epoch 278
Validation binary_cross_entropy = 0.351885
Epoch 279
Loss = 3.2977e-01, PNorm = 1.9800, GNorm = 0.7655, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.351243
Epoch 280
Validation binary_cross_entropy = 0.351353
Epoch 281
Validation binary_cross_entropy = 0.351930
Epoch 282
Validation binary_cross_entropy = 0.354160
Epoch 283
Validation binary_cross_entropy = 0.355710
Epoch 284
Loss = 3.7298e-01, PNorm = 1.9910, GNorm = 0.5649, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.356173
Epoch 285
Validation binary_cross_entropy = 0.356374
Epoch 286
Validation binary_cross_entropy = 0.358163
Epoch 287
Validation binary_cross_entropy = 0.360220
Epoch 288
Validation binary_cross_entropy = 0.362705
Epoch 289
Loss = 2.9085e-01, PNorm = 2.0017, GNorm = 0.5463, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.366329
Epoch 290
Validation binary_cross_entropy = 0.368710
Epoch 291
Validation binary_cross_entropy = 0.368228
Epoch 292
Validation binary_cross_entropy = 0.366529
Epoch 293
Validation binary_cross_entropy = 0.363493
Epoch 294
Loss = 3.3361e-01, PNorm = 2.0125, GNorm = 0.6196, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.360784
Epoch 295
Validation binary_cross_entropy = 0.360783
Epoch 296
Validation binary_cross_entropy = 0.361031
Epoch 297
Validation binary_cross_entropy = 0.362625
Epoch 298
Validation binary_cross_entropy = 0.363126
Epoch 299
Loss = 2.9346e-01, PNorm = 2.0238, GNorm = 0.5334, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.363597
Model 0 best validation binary_cross_entropy = 0.340332 on epoch 226
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.235942
Ensemble test binary_cross_entropy = 0.235942
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN()
  (ffn): Sequential(
    (0): Dropout(p=0.0, inplace=False)
    (1): Linear(in_features=300, out_features=1, bias=True)
  )
)
Number of parameters = 301
Moving model to cuda
Epoch 0
Validation binary_cross_entropy = 2.187098
Epoch 1
Validation binary_cross_entropy = 2.117065
Epoch 2
Validation binary_cross_entropy = 2.023194
Epoch 3
Validation binary_cross_entropy = 1.908495
Epoch 4
Loss = 1.4105e+00, PNorm = 1.5125, GNorm = 4.6190, lr_0 = 6.5000e-04
Validation binary_cross_entropy = 1.775053
Epoch 5
Validation binary_cross_entropy = 1.626233
Epoch 6
Validation binary_cross_entropy = 1.465584
Epoch 7
Validation binary_cross_entropy = 1.300512
Epoch 8
Validation binary_cross_entropy = 1.137850
Epoch 9
Loss = 1.0657e+00, PNorm = 1.5068, GNorm = 4.2256, lr_0 = 9.9743e-04
Validation binary_cross_entropy = 0.993518
Epoch 10
Validation binary_cross_entropy = 0.871016
Epoch 11
Validation binary_cross_entropy = 0.775793
Epoch 12
Validation binary_cross_entropy = 0.700293
Epoch 13
Validation binary_cross_entropy = 0.643037
Epoch 14
Loss = 7.8450e-01, PNorm = 1.5048, GNorm = 2.3041, lr_0 = 9.8890e-04
Validation binary_cross_entropy = 0.599538
Epoch 15
Validation binary_cross_entropy = 0.570751
Epoch 16
Validation binary_cross_entropy = 0.549713
Epoch 17
Validation binary_cross_entropy = 0.533040
Epoch 18
Validation binary_cross_entropy = 0.521481
Epoch 19
Loss = 6.5181e-01, PNorm = 1.5045, GNorm = 2.2655, lr_0 = 9.8045e-04
Validation binary_cross_entropy = 0.517504
Epoch 20
Validation binary_cross_entropy = 0.515829
Epoch 21
Validation binary_cross_entropy = 0.516153
Epoch 22
Validation binary_cross_entropy = 0.518109
Epoch 23
Validation binary_cross_entropy = 0.520815
Epoch 24
Loss = 6.6486e-01, PNorm = 1.5052, GNorm = 1.2264, lr_0 = 9.7207e-04
Validation binary_cross_entropy = 0.521461
Epoch 25
Validation binary_cross_entropy = 0.523897
Epoch 26
Validation binary_cross_entropy = 0.527912
Epoch 27
Validation binary_cross_entropy = 0.532424
Epoch 28
Validation binary_cross_entropy = 0.534180
Epoch 29
Loss = 5.9664e-01, PNorm = 1.5061, GNorm = 1.2095, lr_0 = 9.6376e-04
Validation binary_cross_entropy = 0.535934
Epoch 30
Validation binary_cross_entropy = 0.533861
Epoch 31
Validation binary_cross_entropy = 0.529114
Epoch 32
Validation binary_cross_entropy = 0.526619
Epoch 33
Validation binary_cross_entropy = 0.521448
Epoch 34
Loss = 5.8750e-01, PNorm = 1.5075, GNorm = 1.0573, lr_0 = 9.5552e-04
Validation binary_cross_entropy = 0.514242
Epoch 35
Validation binary_cross_entropy = 0.506750
Epoch 36
Validation binary_cross_entropy = 0.500531
Epoch 37
Validation binary_cross_entropy = 0.496888
Epoch 38
Validation binary_cross_entropy = 0.492706
Epoch 39
Loss = 5.8835e-01, PNorm = 1.5091, GNorm = 1.1240, lr_0 = 9.4735e-04
Validation binary_cross_entropy = 0.485708
Epoch 40
Validation binary_cross_entropy = 0.477639
Epoch 41
Validation binary_cross_entropy = 0.471150
Epoch 42
Validation binary_cross_entropy = 0.468285
Epoch 43
Validation binary_cross_entropy = 0.465774
Epoch 44
Loss = 5.9166e-01, PNorm = 1.5113, GNorm = 1.2132, lr_0 = 9.3925e-04
Validation binary_cross_entropy = 0.461339
Epoch 45
Validation binary_cross_entropy = 0.455407
Epoch 46
Validation binary_cross_entropy = 0.451185
Epoch 47
Validation binary_cross_entropy = 0.450592
Epoch 48
Validation binary_cross_entropy = 0.451677
Epoch 49
Loss = 4.9149e-01, PNorm = 1.5141, GNorm = 1.1920, lr_0 = 9.3122e-04
Validation binary_cross_entropy = 0.454287
Epoch 50
Validation binary_cross_entropy = 0.460518
Epoch 51
Validation binary_cross_entropy = 0.464338
Epoch 52
Validation binary_cross_entropy = 0.468032
Epoch 53
Validation binary_cross_entropy = 0.468235
Epoch 54
Loss = 4.8809e-01, PNorm = 1.5182, GNorm = 0.8930, lr_0 = 9.2326e-04
Validation binary_cross_entropy = 0.466675
Epoch 55
Validation binary_cross_entropy = 0.463244
Epoch 56
Validation binary_cross_entropy = 0.462394
Epoch 57
Validation binary_cross_entropy = 0.458671
Epoch 58
Validation binary_cross_entropy = 0.451971
Epoch 59
Loss = 4.6582e-01, PNorm = 1.5226, GNorm = 1.1508, lr_0 = 9.1537e-04
Validation binary_cross_entropy = 0.445572
Epoch 60
Validation binary_cross_entropy = 0.438490
Epoch 61
Validation binary_cross_entropy = 0.434921
Epoch 62
Validation binary_cross_entropy = 0.430351
Epoch 63
Validation binary_cross_entropy = 0.427231
Epoch 64
Loss = 5.4259e-01, PNorm = 1.5273, GNorm = 0.6705, lr_0 = 9.0754e-04
Validation binary_cross_entropy = 0.424697
Epoch 65
Validation binary_cross_entropy = 0.422183
Epoch 66
Validation binary_cross_entropy = 0.423185
Epoch 67
Validation binary_cross_entropy = 0.424866
Epoch 68
Validation binary_cross_entropy = 0.428056
Epoch 69
Loss = 4.6868e-01, PNorm = 1.5327, GNorm = 0.8339, lr_0 = 8.9978e-04
Validation binary_cross_entropy = 0.430994
Epoch 70
Validation binary_cross_entropy = 0.434984
Epoch 71
Validation binary_cross_entropy = 0.436194
Epoch 72
Validation binary_cross_entropy = 0.436501
Epoch 73
Validation binary_cross_entropy = 0.434996
Epoch 74
Loss = 4.5817e-01, PNorm = 1.5400, GNorm = 0.7151, lr_0 = 8.9209e-04
Validation binary_cross_entropy = 0.434549
Epoch 75
Validation binary_cross_entropy = 0.431693
Epoch 76
Validation binary_cross_entropy = 0.428130
Epoch 77
Validation binary_cross_entropy = 0.423900
Epoch 78
Validation binary_cross_entropy = 0.419262
Epoch 79
Loss = 4.6344e-01, PNorm = 1.5475, GNorm = 1.6425, lr_0 = 8.8447e-04
Validation binary_cross_entropy = 0.415755
Epoch 80
Validation binary_cross_entropy = 0.409916
Epoch 81
Validation binary_cross_entropy = 0.407281
Epoch 82
Validation binary_cross_entropy = 0.404824
Epoch 83
Validation binary_cross_entropy = 0.406477
Epoch 84
Loss = 4.6102e-01, PNorm = 1.5554, GNorm = 0.8248, lr_0 = 8.7691e-04
Validation binary_cross_entropy = 0.407864
Epoch 85
Validation binary_cross_entropy = 0.408172
Epoch 86
Validation binary_cross_entropy = 0.409492
Epoch 87
Validation binary_cross_entropy = 0.410429
Epoch 88
Validation binary_cross_entropy = 0.410128
Epoch 89
Loss = 4.4382e-01, PNorm = 1.5631, GNorm = 1.1679, lr_0 = 8.6941e-04
Validation binary_cross_entropy = 0.406899
Epoch 90
Validation binary_cross_entropy = 0.404257
Epoch 91
Validation binary_cross_entropy = 0.399050
Epoch 92
Validation binary_cross_entropy = 0.396500
Epoch 93
Validation binary_cross_entropy = 0.395534
Epoch 94
Loss = 3.9309e-01, PNorm = 1.5713, GNorm = 0.7813, lr_0 = 8.6198e-04
Validation binary_cross_entropy = 0.396737
Epoch 95
Validation binary_cross_entropy = 0.398053
Epoch 96
Validation binary_cross_entropy = 0.396878
Epoch 97
Validation binary_cross_entropy = 0.396537
Epoch 98
Validation binary_cross_entropy = 0.398356
Epoch 99
Loss = 4.5620e-01, PNorm = 1.5797, GNorm = 0.9733, lr_0 = 8.5461e-04
Validation binary_cross_entropy = 0.399852
Epoch 100
Validation binary_cross_entropy = 0.398836
Epoch 101
Validation binary_cross_entropy = 0.398870
Epoch 102
Validation binary_cross_entropy = 0.399261
Epoch 103
Validation binary_cross_entropy = 0.397550
Epoch 104
Loss = 4.6326e-01, PNorm = 1.5894, GNorm = 0.7872, lr_0 = 8.4730e-04
Validation binary_cross_entropy = 0.393804
Epoch 105
Validation binary_cross_entropy = 0.391171
Epoch 106
Validation binary_cross_entropy = 0.388816
Epoch 107
Validation binary_cross_entropy = 0.386949
Epoch 108
Validation binary_cross_entropy = 0.386345
Epoch 109
Loss = 4.1900e-01, PNorm = 1.5991, GNorm = 0.8692, lr_0 = 8.4006e-04
Validation binary_cross_entropy = 0.386735
Epoch 110
Validation binary_cross_entropy = 0.386697
Epoch 111
Validation binary_cross_entropy = 0.386724
Epoch 112
Validation binary_cross_entropy = 0.385678
Epoch 113
Validation binary_cross_entropy = 0.386745
Epoch 114
Loss = 4.5704e-01, PNorm = 1.6091, GNorm = 1.2129, lr_0 = 8.3288e-04
Validation binary_cross_entropy = 0.386193
Epoch 115
Validation binary_cross_entropy = 0.385209
Epoch 116
Validation binary_cross_entropy = 0.382516
Epoch 117
Validation binary_cross_entropy = 0.381963
Epoch 118
Validation binary_cross_entropy = 0.382251
Epoch 119
Loss = 3.7118e-01, PNorm = 1.6201, GNorm = 0.6432, lr_0 = 8.2576e-04
Validation binary_cross_entropy = 0.384888
Epoch 120
Validation binary_cross_entropy = 0.388282
Epoch 121
Validation binary_cross_entropy = 0.393506
Epoch 122
Validation binary_cross_entropy = 0.397018
Epoch 123
Validation binary_cross_entropy = 0.397555
Epoch 124
Loss = 3.7472e-01, PNorm = 1.6309, GNorm = 0.7179, lr_0 = 8.1870e-04
Validation binary_cross_entropy = 0.397416
Epoch 125
Validation binary_cross_entropy = 0.397301
Epoch 126
Validation binary_cross_entropy = 0.395777
Epoch 127
Validation binary_cross_entropy = 0.394168
Epoch 128
Validation binary_cross_entropy = 0.393560
Epoch 129
Loss = 3.6524e-01, PNorm = 1.6420, GNorm = 0.8280, lr_0 = 8.1170e-04
Validation binary_cross_entropy = 0.392961
Epoch 130
Validation binary_cross_entropy = 0.391170
Epoch 131
Validation binary_cross_entropy = 0.387840
Epoch 132
Validation binary_cross_entropy = 0.385813
Epoch 133
Validation binary_cross_entropy = 0.382371
Epoch 134
Loss = 3.6045e-01, PNorm = 1.6529, GNorm = 0.7921, lr_0 = 8.0476e-04
Validation binary_cross_entropy = 0.380752
Epoch 135
Validation binary_cross_entropy = 0.379956
Epoch 136
Validation binary_cross_entropy = 0.379443
Epoch 137
Validation binary_cross_entropy = 0.379728
Epoch 138
Validation binary_cross_entropy = 0.376673
Epoch 139
Loss = 3.5386e-01, PNorm = 1.6641, GNorm = 0.7442, lr_0 = 7.9788e-04
Validation binary_cross_entropy = 0.376520
Epoch 140
Validation binary_cross_entropy = 0.377964
Epoch 141
Validation binary_cross_entropy = 0.380728
Epoch 142
Validation binary_cross_entropy = 0.383724
Epoch 143
Validation binary_cross_entropy = 0.384224
Epoch 144
Loss = 3.9776e-01, PNorm = 1.6749, GNorm = 1.2113, lr_0 = 7.9106e-04
Validation binary_cross_entropy = 0.384709
Epoch 145
Validation binary_cross_entropy = 0.384272
Epoch 146
Validation binary_cross_entropy = 0.385014
Epoch 147
Validation binary_cross_entropy = 0.384950
Epoch 148
Validation binary_cross_entropy = 0.385728
Epoch 149
Loss = 3.8754e-01, PNorm = 1.6863, GNorm = 0.6809, lr_0 = 7.8430e-04
Validation binary_cross_entropy = 0.385542
Epoch 150
Validation binary_cross_entropy = 0.385512
Epoch 151
Validation binary_cross_entropy = 0.386061
Epoch 152
Validation binary_cross_entropy = 0.386655
Epoch 153
Validation binary_cross_entropy = 0.386653
Epoch 154
Loss = 4.5733e-01, PNorm = 1.6975, GNorm = 0.9915, lr_0 = 7.7759e-04
Validation binary_cross_entropy = 0.384297
Epoch 155
Validation binary_cross_entropy = 0.380689
Epoch 156
Validation binary_cross_entropy = 0.377611
Epoch 157
Validation binary_cross_entropy = 0.376857
Epoch 158
Validation binary_cross_entropy = 0.373768
Epoch 159
Loss = 3.8388e-01, PNorm = 1.7095, GNorm = 1.3314, lr_0 = 7.7095e-04
Validation binary_cross_entropy = 0.370725
Epoch 160
Validation binary_cross_entropy = 0.365024
Epoch 161
Validation binary_cross_entropy = 0.362988
Epoch 162
Validation binary_cross_entropy = 0.363445
Epoch 163
Validation binary_cross_entropy = 0.365861
Epoch 164
Loss = 3.5590e-01, PNorm = 1.7219, GNorm = 0.9975, lr_0 = 7.6436e-04
Validation binary_cross_entropy = 0.370201
Epoch 165
Validation binary_cross_entropy = 0.376878
Epoch 166
Validation binary_cross_entropy = 0.380247
Epoch 167
Validation binary_cross_entropy = 0.381589
Epoch 168
Validation binary_cross_entropy = 0.381056
Epoch 169
Loss = 3.7319e-01, PNorm = 1.7342, GNorm = 1.0590, lr_0 = 7.5782e-04
Validation binary_cross_entropy = 0.379449
Epoch 170
Validation binary_cross_entropy = 0.375276
Epoch 171
Validation binary_cross_entropy = 0.370484
Epoch 172
Validation binary_cross_entropy = 0.366868
Epoch 173
Validation binary_cross_entropy = 0.365043
Epoch 174
Loss = 4.0583e-01, PNorm = 1.7464, GNorm = 0.6501, lr_0 = 7.5134e-04
Validation binary_cross_entropy = 0.365449
Epoch 175
Validation binary_cross_entropy = 0.367209
Epoch 176
Validation binary_cross_entropy = 0.369138
Epoch 177
Validation binary_cross_entropy = 0.368497
Epoch 178
Validation binary_cross_entropy = 0.368542
Epoch 179
Loss = 3.8876e-01, PNorm = 1.7582, GNorm = 1.0162, lr_0 = 7.4492e-04
Validation binary_cross_entropy = 0.369320
Epoch 180
Validation binary_cross_entropy = 0.367359
Epoch 181
Validation binary_cross_entropy = 0.365746
Epoch 182
Validation binary_cross_entropy = 0.365592
Epoch 183
Validation binary_cross_entropy = 0.368528
Epoch 184
Loss = 3.9306e-01, PNorm = 1.7700, GNorm = 1.1932, lr_0 = 7.3855e-04
Validation binary_cross_entropy = 0.370438
Epoch 185
Validation binary_cross_entropy = 0.368358
Epoch 186
Validation binary_cross_entropy = 0.369387
Epoch 187
Validation binary_cross_entropy = 0.369885
Epoch 188
Validation binary_cross_entropy = 0.369503
Epoch 189
Loss = 3.6072e-01, PNorm = 1.7822, GNorm = 1.0287, lr_0 = 7.3224e-04
Validation binary_cross_entropy = 0.367844
Epoch 190
Validation binary_cross_entropy = 0.368810
Epoch 191
Validation binary_cross_entropy = 0.369050
Epoch 192
Validation binary_cross_entropy = 0.368315
Epoch 193
Validation binary_cross_entropy = 0.367049
Epoch 194
Loss = 3.3705e-01, PNorm = 1.7943, GNorm = 0.7900, lr_0 = 7.2598e-04
Validation binary_cross_entropy = 0.366793
Epoch 195
Validation binary_cross_entropy = 0.365134
Epoch 196
Validation binary_cross_entropy = 0.361212
Epoch 197
Validation binary_cross_entropy = 0.358481
Epoch 198
Validation binary_cross_entropy = 0.358656
Epoch 199
Loss = 3.6524e-01, PNorm = 1.8064, GNorm = 0.6824, lr_0 = 7.1977e-04
Validation binary_cross_entropy = 0.358813
Epoch 200
Validation binary_cross_entropy = 0.358361
Epoch 201
Validation binary_cross_entropy = 0.359882
Epoch 202
Validation binary_cross_entropy = 0.359905
Epoch 203
Validation binary_cross_entropy = 0.361807
Epoch 204
Loss = 3.6165e-01, PNorm = 1.8187, GNorm = 0.5227, lr_0 = 7.1362e-04
Validation binary_cross_entropy = 0.366483
Epoch 205
Validation binary_cross_entropy = 0.369978
Epoch 206
Validation binary_cross_entropy = 0.374618
Epoch 207
Validation binary_cross_entropy = 0.378392
Epoch 208
Validation binary_cross_entropy = 0.381524
Epoch 209
Loss = 3.6459e-01, PNorm = 1.8309, GNorm = 0.8522, lr_0 = 7.0752e-04
Validation binary_cross_entropy = 0.383034
Epoch 210
Validation binary_cross_entropy = 0.380895
Epoch 211
Validation binary_cross_entropy = 0.378265
Epoch 212
Validation binary_cross_entropy = 0.375533
Epoch 213
Validation binary_cross_entropy = 0.372644
Epoch 214
Loss = 3.6034e-01, PNorm = 1.8436, GNorm = 1.1496, lr_0 = 7.0147e-04
Validation binary_cross_entropy = 0.368678
Epoch 215
Validation binary_cross_entropy = 0.363703
Epoch 216
Validation binary_cross_entropy = 0.358466
Epoch 217
Validation binary_cross_entropy = 0.353891
Epoch 218
Validation binary_cross_entropy = 0.350760
Epoch 219
Loss = 3.1884e-01, PNorm = 1.8561, GNorm = 0.9602, lr_0 = 6.9548e-04
Validation binary_cross_entropy = 0.350606
Epoch 220
Validation binary_cross_entropy = 0.353239
Epoch 221
Validation binary_cross_entropy = 0.355414
Epoch 222
Validation binary_cross_entropy = 0.356769
Epoch 223
Validation binary_cross_entropy = 0.358554
Epoch 224
Loss = 3.8089e-01, PNorm = 1.8690, GNorm = 1.0829, lr_0 = 6.8953e-04
Validation binary_cross_entropy = 0.359083
Epoch 225
Validation binary_cross_entropy = 0.360862
Epoch 226
Validation binary_cross_entropy = 0.362121
Epoch 227
Validation binary_cross_entropy = 0.361489
Epoch 228
Validation binary_cross_entropy = 0.361202
Epoch 229
Loss = 3.5428e-01, PNorm = 1.8811, GNorm = 0.9142, lr_0 = 6.8364e-04
Validation binary_cross_entropy = 0.359680
Epoch 230
Validation binary_cross_entropy = 0.359040
Epoch 231
Validation binary_cross_entropy = 0.359934
Epoch 232
Validation binary_cross_entropy = 0.361810
Epoch 233
Validation binary_cross_entropy = 0.362357
Epoch 234
Loss = 3.7616e-01, PNorm = 1.8931, GNorm = 0.8740, lr_0 = 6.7779e-04
Validation binary_cross_entropy = 0.361143
Epoch 235
Validation binary_cross_entropy = 0.359958
Epoch 236
Validation binary_cross_entropy = 0.360043
Epoch 237
Validation binary_cross_entropy = 0.359151
Epoch 238
Validation binary_cross_entropy = 0.358212
Epoch 239
Loss = 3.7850e-01, PNorm = 1.9049, GNorm = 1.0793, lr_0 = 6.7200e-04
Validation binary_cross_entropy = 0.358041
Epoch 240
Validation binary_cross_entropy = 0.357757
Epoch 241
Validation binary_cross_entropy = 0.358485
Epoch 242
Validation binary_cross_entropy = 0.357186
Epoch 243
Validation binary_cross_entropy = 0.355718
Epoch 244
Loss = 3.3024e-01, PNorm = 1.9158, GNorm = 0.5996, lr_0 = 6.6625e-04
Validation binary_cross_entropy = 0.354316
Epoch 245
Validation binary_cross_entropy = 0.354677
Epoch 246
Validation binary_cross_entropy = 0.354200
Epoch 247
Validation binary_cross_entropy = 0.353473
Epoch 248
Validation binary_cross_entropy = 0.352731
Epoch 249
Loss = 3.2299e-01, PNorm = 1.9268, GNorm = 0.6801, lr_0 = 6.6056e-04
Validation binary_cross_entropy = 0.354312
Epoch 250
Validation binary_cross_entropy = 0.355827
Epoch 251
Validation binary_cross_entropy = 0.356764
Epoch 252
Validation binary_cross_entropy = 0.357308
Epoch 253
Validation binary_cross_entropy = 0.358324
Epoch 254
Loss = 4.2217e-01, PNorm = 1.9382, GNorm = 0.6889, lr_0 = 6.5491e-04
Validation binary_cross_entropy = 0.356304
Epoch 255
Validation binary_cross_entropy = 0.354992
Epoch 256
Validation binary_cross_entropy = 0.354955
Epoch 257
Validation binary_cross_entropy = 0.355718
Epoch 258
Validation binary_cross_entropy = 0.356640
Epoch 259
Loss = 3.2073e-01, PNorm = 1.9497, GNorm = 0.6422, lr_0 = 6.4931e-04
Validation binary_cross_entropy = 0.357998
Epoch 260
Validation binary_cross_entropy = 0.360989
Epoch 261
Validation binary_cross_entropy = 0.362849
Epoch 262
Validation binary_cross_entropy = 0.364734
Epoch 263
Validation binary_cross_entropy = 0.365998
Epoch 264
Loss = 3.3645e-01, PNorm = 1.9614, GNorm = 0.6684, lr_0 = 6.4376e-04
Validation binary_cross_entropy = 0.365499
Epoch 265
Validation binary_cross_entropy = 0.365018
Epoch 266
Validation binary_cross_entropy = 0.362397
Epoch 267
Validation binary_cross_entropy = 0.360635
Epoch 268
Validation binary_cross_entropy = 0.359044
Epoch 269
Loss = 4.0989e-01, PNorm = 1.9728, GNorm = 0.7653, lr_0 = 6.3826e-04
Validation binary_cross_entropy = 0.356334
Epoch 270
Validation binary_cross_entropy = 0.354755
Epoch 271
Validation binary_cross_entropy = 0.350820
Epoch 272
Validation binary_cross_entropy = 0.348894
Epoch 273
Validation binary_cross_entropy = 0.348266
Epoch 274
Loss = 3.5346e-01, PNorm = 1.9841, GNorm = 1.0896, lr_0 = 6.3280e-04
Validation binary_cross_entropy = 0.348937
Epoch 275
Validation binary_cross_entropy = 0.349493
Epoch 276
Validation binary_cross_entropy = 0.349464
Epoch 277
Validation binary_cross_entropy = 0.348806
Epoch 278
Validation binary_cross_entropy = 0.348921
Epoch 279
Loss = 3.3700e-01, PNorm = 1.9958, GNorm = 0.6151, lr_0 = 6.2739e-04
Validation binary_cross_entropy = 0.348913
Epoch 280
Validation binary_cross_entropy = 0.349517
Epoch 281
Validation binary_cross_entropy = 0.351121
Epoch 282
Validation binary_cross_entropy = 0.354852
Epoch 283
Validation binary_cross_entropy = 0.357761
Epoch 284
Loss = 3.0996e-01, PNorm = 2.0079, GNorm = 0.5984, lr_0 = 6.2203e-04
Validation binary_cross_entropy = 0.360072
Epoch 285
Validation binary_cross_entropy = 0.362332
Epoch 286
Validation binary_cross_entropy = 0.362771
Epoch 287
Validation binary_cross_entropy = 0.360593
Epoch 288
Validation binary_cross_entropy = 0.358414
Epoch 289
Loss = 3.1381e-01, PNorm = 2.0202, GNorm = 1.0619, lr_0 = 6.1671e-04
Validation binary_cross_entropy = 0.357467
Epoch 290
Validation binary_cross_entropy = 0.356479
Epoch 291
Validation binary_cross_entropy = 0.356431
Epoch 292
Validation binary_cross_entropy = 0.355137
Epoch 293
Validation binary_cross_entropy = 0.355932
Epoch 294
Loss = 3.2166e-01, PNorm = 2.0320, GNorm = 0.7609, lr_0 = 6.1144e-04
Validation binary_cross_entropy = 0.355644
Epoch 295
Validation binary_cross_entropy = 0.356565
Epoch 296
Validation binary_cross_entropy = 0.355229
Epoch 297
Validation binary_cross_entropy = 0.353071
Epoch 298
Validation binary_cross_entropy = 0.352042
Epoch 299
Loss = 3.1873e-01, PNorm = 2.0434, GNorm = 0.8727, lr_0 = 6.0621e-04
Validation binary_cross_entropy = 0.351128
Model 0 best validation binary_cross_entropy = 0.348266 on epoch 273
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Moving model to cuda
Model 0 test binary_cross_entropy = 0.231100
Ensemble test binary_cross_entropy = 0.231100
10-fold cross validation
	Seed 0 ==> test binary_cross_entropy = 0.230767
	Seed 1 ==> test binary_cross_entropy = 0.224704
	Seed 2 ==> test binary_cross_entropy = 0.226430
	Seed 3 ==> test binary_cross_entropy = 0.236175
	Seed 4 ==> test binary_cross_entropy = 0.225661
	Seed 5 ==> test binary_cross_entropy = 0.234255
	Seed 6 ==> test binary_cross_entropy = 0.232908
	Seed 7 ==> test binary_cross_entropy = 0.230183
	Seed 8 ==> test binary_cross_entropy = 0.235942
	Seed 9 ==> test binary_cross_entropy = 0.231100
Overall test binary_cross_entropy = 0.230812 +/- 0.003935
Elapsed time = 0:04:33
